| CAS Number | 1420071-13-1 |
| Catalog Number | AG01EPV0(AGN-PC-3H473G) |
| Chemical Name | LAS191859 |
| IUPAC Name | 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid |
| InChI | InChI=1S/C24H24F3N3O3/c1-3-29(23(33)15-5-6-15)12-17-10-18(24(25,26)27)7-9-20(17)30-13-16(11-21(31)32)19-8-4-14(2)28-22(19)30/h4,7-10,13,15H,3,5-6,11-12H2,1-2H3,(H,31,32) |
| InChI Key | KGBYKYDRYYERIX-UHFFFAOYSA-N |
| MDL Number | MFCD00031553 |
| Molecular Formula | C24H24F3N3O3 |
| Molecular Weight | 459.4609 |
| SMILES | CCN(C(C1CC1)=O)CC2=CC(C(F)(F)F)=CC=C2N3C=C(CC(O)=O)C4=C3N=C(C)C=C4 |
| Synonyms | CHEMBL3343004,
SCHEMBL14629965,
BDBM50034972,
1-[2-[[(cyclopropylcarbonyl)ethylamino]methyl]-4-(trifluoromethyl)phenyl]-6-methyl-1H-pyrrolo[2,3-b]pyridine-3-aceticacid,
1420071-13-1,
|
| Complexity | 730 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 459.177g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 459.469g/mol |
| Monoisotopic Mass | 459.177g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 75.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.8 |
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Certificate of Analysis
Lot Number