5-[4-amino-7-bromo-2-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-3-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-2-carboxamide

C27H22BrClF4N6O2 — CID 172609944

About 5-[4-amino-7-bromo-2-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-3-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-2-carboxamide

5-[4-amino-7-bromo-2-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-3-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-2-carboxamide (PubChem CID 172609944) has the molecular formula C27H22BrClF4N6O2 and a molecular weight of 653.86 g/mol. Its IUPAC name is 5-[4-amino-7-bromo-2-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-3-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-amino-7-bromo-2-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-3-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-2-carboxamide
• PubChem CID: 172609944
• Molecular Formula: C27H22BrClF4N6O2
• Molecular Weight: 653.86 g/mol
• Exact Mass: 652.06
• IUPAC Name: 5-[4-amino-7-bromo-2-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-3-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-2-carboxamide
• SMILES: C=C(F)C(=O)Nc1ccc(-c2c(-c3cnc(C(=O)N[C@@H](C)C(F)(F)F)c(Cl)c3)c3c(N)ncc(Br)c3n2C)c(C)c1
• InChI: InChI=1S/C27H22BrClF4N6O2/c1-11-7-15(38-25(40)12(2)30)5-6-16(11)22-19(20-23(39(22)4)17(28)10-36-24(20)34)14-8-18(29)21(35-9-14)26(41)37-13(3)27(31,32)33/h5-10,13H,2H2,1,3-4H3,(H2,34,36)(H,37,41)(H,38,40)/t13-/m0/s1
• InChIKey: SWRHMDXMSNNRLU-ZDUSSCGKSA-N
• XLogP: 6.71
• TPSA: 114.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.86
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-7-bromo-2-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-3-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-2-carboxamide?

The IUPAC name of 5-[4-amino-7-bromo-2-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-3-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-2-carboxamide (CID 172609944) is 5-[4-amino-7-bromo-2-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-3-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-2-carboxamide.

What is the SMILES notation for 5-[4-amino-7-bromo-2-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-3-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-2-carboxamide?

The canonical SMILES for 5-[4-amino-7-bromo-2-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-3-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-2-carboxamide is C=C(F)C(=O)Nc1ccc(-c2c(-c3cnc(C(=O)N[C@@H](C)C(F)(F)F)c(Cl)c3)c3c(N)ncc(Br)c3n2C)c(C)c1.

What is the InChIKey of 5-[4-amino-7-bromo-2-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-3-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-2-carboxamide?

The InChIKey is SWRHMDXMSNNRLU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C27H22BrClF4N6O2/c1-11-7-15(38-25(40)12(2)30)5-6-16(11)22-19(20-23(39(22)4)17(28)10-36-24(20)34)14-8-18(29)21(35-9-14)26(41)37-13(3)27(31,32)33/h5-10,13H,2H2,1,3-4H3,(H2,34,36)(H,37,41)(H,38,40)/t13-/m0/s1.

What are the key properties of 5-[4-amino-7-bromo-2-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-3-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-2-carboxamide?

5-[4-amino-7-bromo-2-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-3-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-2-carboxamide has a molecular weight of 653.86 g/mol, XLogP of 6.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-7-bromo-2-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-3-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 172609944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).