4-[4-amino-7-bromo-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide

C27H22BrF4N5O3 — CID 172610053

About 4-[4-amino-7-bromo-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide

4-[4-amino-7-bromo-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 172610053) has the molecular formula C27H22BrF4N5O3 and a molecular weight of 620.40 g/mol. Its IUPAC name is 4-[4-amino-7-bromo-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-7-bromo-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 172610053
• Molecular Formula: C27H22BrF4N5O3
• Molecular Weight: 620.40 g/mol
• Exact Mass: 619.08
• IUPAC Name: 4-[4-amino-7-bromo-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
• SMILES: C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NCC(F)(F)F)c(OC)c3)c3c(N)ncc(Br)c3n2C)cc1
• InChI: InChI=1S/C27H22BrF4N5O3/c1-13(29)25(38)36-16-7-4-14(5-8-16)22-20(21-23(37(22)2)18(28)11-34-24(21)33)15-6-9-17(19(10-15)40-3)26(39)35-12-27(30,31)32/h4-11H,1,12H2,2-3H3,(H2,33,34)(H,35,39)(H,36,38)
• InChIKey: NYRBORNIMUNJOQ-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 111.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.40
LogP ≤ 5	5.97
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 4-[4-amino-7-bromo-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?

The IUPAC name of 4-[4-amino-7-bromo-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide (CID 172610053) is 4-[4-amino-7-bromo-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide.

What is the SMILES notation for 4-[4-amino-7-bromo-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?

The canonical SMILES for 4-[4-amino-7-bromo-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide is C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NCC(F)(F)F)c(OC)c3)c3c(N)ncc(Br)c3n2C)cc1.

What is the InChIKey of 4-[4-amino-7-bromo-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?

The InChIKey is NYRBORNIMUNJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrF4N5O3/c1-13(29)25(38)36-16-7-4-14(5-8-16)22-20(21-23(37(22)2)18(28)11-34-24(21)33)15-6-9-17(19(10-15)40-3)26(39)35-12-27(30,31)32/h4-11H,1,12H2,2-3H3,(H2,33,34)(H,35,39)(H,36,38).

What are the key properties of 4-[4-amino-7-bromo-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?

4-[4-amino-7-bromo-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 620.40 g/mol, XLogP of 5.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-7-bromo-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 172610053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).