| CAS Number | 1312941-98-2 |
| Catalog Number | AG003ANW(AGN-PC-0WGGOX) |
| Chemical Name | 3-{5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl}-2,4-difluoroaniline |
| IUPAC Name | (3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone |
| InChI | InChI=1S/C14H8BrF2N3O/c15-6-3-7-8(5-20-14(7)19-4-6)13(21)11-9(16)1-2-10(18)12(11)17/h1-5H,18H2,(H,19,20) |
| InChI Key | BQQFXHJUISSMEC-UHFFFAOYSA-N |
| MDL Number | MFCD28384819 |
| Molecular Formula | C14H8BrF2N3O |
| Molecular Weight | 352.1336 |
| SMILES | NC=1C(=C(C(=CC1)F)C(=O)C1=CNC2=NC=C(C=C21)Br)F |
| Synonyms | (3-Amino-2,6-difluorophenyl)(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone,
SCHEMBL2015374,
BQQFXHJUISSMEC-UHFFFAOYSA-N,
CS-M3498,
(3-amino-2,6-difluoro-phenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methanone,
(3-amino-2,6-difluoro-phenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone,
1312941-98-2,
|
| Complexity | 414 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 350.982g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 352.139g/mol |
| Monoisotopic Mass | 350.982g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 71.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
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Certificate of Analysis
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