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

C32H28F5N5O4 — CID 172609986

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

4-[4-amino-2-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-7-(3-hydroxy-3-methylbut-1-ynyl)-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 172609986) has the molecular formula C32H28F5N5O4 and a molecular weight of 641.60 g/mol. Its IUPAC name is 4-[4-amino-2-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-7-(3-hydroxy-3-methylbut-1-ynyl)-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-2-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-7-(3-hydroxy-3-methylbut-1-ynyl)-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 172609986
• Molecular Formula: C32H28F5N5O4
• Molecular Weight: 641.60 g/mol
• Exact Mass: 641.21
• IUPAC Name: 4-[4-amino-2-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-7-(3-hydroxy-3-methylbut-1-ynyl)-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(C#CC(C)(C)O)c3n2C)c(F)c1
• InChI: InChI=1S/C32H28F5N5O4/c1-16(33)29(43)41-19-7-9-20(22(34)13-19)27-24(17-6-8-21(23(12-17)46-5)30(44)40-15-32(35,36)37)25-26(42(27)4)18(14-39-28(25)38)10-11-31(2,3)45/h6-9,12-14,45H,1,15H2,2-5H3,(H2,38,39)(H,40,44)(H,41,43)
• InChIKey: HTERMZVHTVKCDV-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 131.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.60
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-7-(3-hydroxy-3-methylbut-1-ynyl)-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?

The IUPAC name of 4-[4-amino-2-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-7-(3-hydroxy-3-methylbut-1-ynyl)-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide (CID 172609986) is 4-[4-amino-2-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-7-(3-hydroxy-3-methylbut-1-ynyl)-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-2-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-7-(3-hydroxy-3-methylbut-1-ynyl)-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?

The canonical SMILES for 4-[4-amino-2-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-7-(3-hydroxy-3-methylbut-1-ynyl)-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(C#CC(C)(C)O)c3n2C)c(F)c1.

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

The InChIKey is HTERMZVHTVKCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F5N5O4/c1-16(33)29(43)41-19-7-9-20(22(34)13-19)27-24(17-6-8-21(23(12-17)46-5)30(44)40-15-32(35,36)37)25-26(42(27)4)18(14-39-28(25)38)10-11-31(2,3)45/h6-9,12-14,45H,1,15H2,2-5H3,(H2,38,39)(H,40,44)(H,41,43).

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

4-[4-amino-2-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-7-(3-hydroxy-3-methylbut-1-ynyl)-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 641.60 g/mol, XLogP of 5.47, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-2-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-7-(3-hydroxy-3-methylbut-1-ynyl)-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 172609986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).