AG000WF7

1269440-17-6 | Carbamic acid, N-[(1S)-2-[[4-[3-[5-chloro-2-fluoro-3-[(methylsulfonyl)amino]phenyl]-1-(1-methylethyl)-1H-pyrazol-4-yl]-2-pyrimidinyl]amino]-1-methylethyl]-, methyl ester

AG000WF7

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CAS Number	1269440-17-6
Catalog Number	AG000WF7(AGN-PC-0WAJPN)
Chemical Name	Carbamic acid, N-[(1S)-2-[[4-[3-[5-chloro-2-fluoro-3-[(methylsulfonyl)amino]phenyl]-1-(1-methylethyl)-1H-pyrazol-4-yl]-2-pyrimidinyl]amino]-1-methylethyl]-, methyl ester
IUPAC Name	methyl N-[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
InChI	InChI=1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1
InChI Key	CMJCXYNUCSMDBY-ZDUSSCGKSA-N
MDL Number	MFCD25976758
Molecular Formula	C22H27ClFN7O4S
Molecular Weight	540.0107
SMILES	O=C(OC)N[C@@H](C)CNC1=NC=CC(C2=CN(C(C)C)N=C2C3=CC(Cl)=CC(NS(=O)(C)=O)=C3F)=N1
UNII	8L7891MRB6
Synonyms	encorafenib, LGX818, Encorafenib, LGX818, 1269440-17-6, LGX-818, Encorafenib (LGX818), UNII-8L7891MRB6, LGX 818, 8L7891MRB6, Carbamic acid, N-[(1S)-2-[[4-[3-[5-chloro-2-fluoro-3-[(methylsulfonyl)amino]phenyl]-1-(1-methylethyl)-1H-pyrazol-4-yl]-2-pyrimidinyl]amino]-1-methylethyl]-, methyl ester, Encorafenib [USAN:INN], Braftovi, Braftovi (TN), LGX-818(Encorafenib), NVP-LGX818-NXA, NVP-LGX818, Encorafenib (JAN/USAN/INN), GTPL7908, SCHEMBL8228295, CHEMBL3301612, DTXSID00155347, CMJCXYNUCSMDBY-ZDUSSCGKSA-N, BDBM221688, BCP08458, EX-A1587, methyl N-[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate, MFCD25976758, s7108, ZINC68249103, CS-2289, DB11718, SB16926, NCGC00378599-03, AC-30230, AS-35201, HY-15605, A13226, D11053, US9314464, 9, Methyl N-[(2S)-1-({4-[3-(5-chloro-2-fluoro-3-methanesulfonamidophenyl)-1-(propan-2-yl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)propan-2-yl]carbamate, D0TK7R, B1174,

Complexity	836
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	539.152g/mol
Formal Charge	0
Heavy Atom Count	36
Hydrogen Bond Acceptor Count	10
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	540.011g/mol
Monoisotopic Mass	539.152g/mol
Rotatable Bond Count	10
Topological Polar Surface Area	149A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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