4-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methyl-7-[3-(methylamino)-3-oxoprop-1-ynyl]pyrrolo[3,2-c]pyridin-3-yl]-2-chloro-N-(2,2,2-trifluoroethyl)benzamide

C30H23ClF4N6O3 — CID 172609914

About 4-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methyl-7-[3-(methylamino)-3-oxoprop-1-ynyl]pyrrolo[3,2-c]pyridin-3-yl]-2-chloro-N-(2,2,2-trifluoroethyl)benzamide

4-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methyl-7-[3-(methylamino)-3-oxoprop-1-ynyl]pyrrolo[3,2-c]pyridin-3-yl]-2-chloro-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 172609914) has the molecular formula C30H23ClF4N6O3 and a molecular weight of 627.00 g/mol. Its IUPAC name is 4-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methyl-7-[3-(methylamino)-3-oxoprop-1-ynyl]pyrrolo[3,2-c]pyridin-3-yl]-2-chloro-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methyl-7-[3-(methylamino)-3-oxoprop-1-ynyl]pyrrolo[3,2-c]pyridin-3-yl]-2-chloro-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 172609914
• Molecular Formula: C30H23ClF4N6O3
• Molecular Weight: 627.00 g/mol
• Exact Mass: 626.15
• IUPAC Name: 4-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methyl-7-[3-(methylamino)-3-oxoprop-1-ynyl]pyrrolo[3,2-c]pyridin-3-yl]-2-chloro-N-(2,2,2-trifluoroethyl)benzamide
• SMILES: C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NCC(F)(F)F)c(Cl)c3)c3c(N)ncc(C#CC(=O)NC)c3n2C)cc1
• InChI: InChI=1S/C30H23ClF4N6O3/c1-15(32)28(43)40-19-8-4-16(5-9-19)25-23(17-6-10-20(21(31)12-17)29(44)39-14-30(33,34)35)24-26(41(25)3)18(13-38-27(24)36)7-11-22(42)37-2/h4-6,8-10,12-13H,1,14H2,2-3H3,(H2,36,38)(H,37,42)(H,39,44)(H,40,43)
• InChIKey: SJBAEITVARHDNI-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 131.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.00
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methyl-7-[3-(methylamino)-3-oxoprop-1-ynyl]pyrrolo[3,2-c]pyridin-3-yl]-2-chloro-N-(2,2,2-trifluoroethyl)benzamide?

The IUPAC name of 4-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methyl-7-[3-(methylamino)-3-oxoprop-1-ynyl]pyrrolo[3,2-c]pyridin-3-yl]-2-chloro-N-(2,2,2-trifluoroethyl)benzamide (CID 172609914) is 4-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methyl-7-[3-(methylamino)-3-oxoprop-1-ynyl]pyrrolo[3,2-c]pyridin-3-yl]-2-chloro-N-(2,2,2-trifluoroethyl)benzamide.

What is the SMILES notation for 4-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methyl-7-[3-(methylamino)-3-oxoprop-1-ynyl]pyrrolo[3,2-c]pyridin-3-yl]-2-chloro-N-(2,2,2-trifluoroethyl)benzamide?

The canonical SMILES for 4-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methyl-7-[3-(methylamino)-3-oxoprop-1-ynyl]pyrrolo[3,2-c]pyridin-3-yl]-2-chloro-N-(2,2,2-trifluoroethyl)benzamide is C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NCC(F)(F)F)c(Cl)c3)c3c(N)ncc(C#CC(=O)NC)c3n2C)cc1.

What is the InChIKey of 4-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methyl-7-[3-(methylamino)-3-oxoprop-1-ynyl]pyrrolo[3,2-c]pyridin-3-yl]-2-chloro-N-(2,2,2-trifluoroethyl)benzamide?

The InChIKey is SJBAEITVARHDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClF4N6O3/c1-15(32)28(43)40-19-8-4-16(5-9-19)25-23(17-6-10-20(21(31)12-17)29(44)39-14-30(33,34)35)24-26(41(25)3)18(13-38-27(24)36)7-11-22(42)37-2/h4-6,8-10,12-13H,1,14H2,2-3H3,(H2,36,38)(H,37,42)(H,39,44)(H,40,43).

What are the key properties of 4-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methyl-7-[3-(methylamino)-3-oxoprop-1-ynyl]pyrrolo[3,2-c]pyridin-3-yl]-2-chloro-N-(2,2,2-trifluoroethyl)benzamide?

4-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methyl-7-[3-(methylamino)-3-oxoprop-1-ynyl]pyrrolo[3,2-c]pyridin-3-yl]-2-chloro-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 627.00 g/mol, XLogP of 4.95, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methyl-7-[3-(methylamino)-3-oxoprop-1-ynyl]pyrrolo[3,2-c]pyridin-3-yl]-2-chloro-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 172609914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).