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

C36H36F4N6O4 — CID 172609922

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

4-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methyl-7-[3-(1-methylpiperidin-4-yl)oxyprop-1-ynyl]pyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 172609922) has the molecular formula C36H36F4N6O4 and a molecular weight of 692.71 g/mol. Its IUPAC name is 4-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methyl-7-[3-(1-methylpiperidin-4-yl)oxyprop-1-ynyl]pyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methyl-7-[3-(1-methylpiperidin-4-yl)oxyprop-1-ynyl]pyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 172609922
• Molecular Formula: C36H36F4N6O4
• Molecular Weight: 692.71 g/mol
• Exact Mass: 692.27
• IUPAC Name: 4-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methyl-7-[3-(1-methylpiperidin-4-yl)oxyprop-1-ynyl]pyrrolo[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#CCOC4CCN(C)CC4)c3n2C)cc1
• InChI: InChI=1S/C36H36F4N6O4/c1-21(37)34(47)44-25-10-7-22(8-11-25)31-29(23-9-12-27(28(18-23)49-4)35(48)43-20-36(38,39)40)30-32(46(31)3)24(19-42-33(30)41)6-5-17-50-26-13-15-45(2)16-14-26/h7-12,18-19,26H,1,13-17,20H2,2-4H3,(H2,41,42)(H,43,48)(H,44,47)
• InChIKey: KMBUDKFPLXMGPM-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 123.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.71
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(1-methylpiperidin-4-yl)oxyprop-1-ynyl]pyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?

The IUPAC name of 4-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methyl-7-[3-(1-methylpiperidin-4-yl)oxyprop-1-ynyl]pyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide (CID 172609922) is 4-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methyl-7-[3-(1-methylpiperidin-4-yl)oxyprop-1-ynyl]pyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-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-(1-methylpiperidin-4-yl)oxyprop-1-ynyl]pyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?

The canonical SMILES for 4-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methyl-7-[3-(1-methylpiperidin-4-yl)oxyprop-1-ynyl]pyrrolo[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#CCOC4CCN(C)CC4)c3n2C)cc1.

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

The InChIKey is KMBUDKFPLXMGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F4N6O4/c1-21(37)34(47)44-25-10-7-22(8-11-25)31-29(23-9-12-27(28(18-23)49-4)35(48)43-20-36(38,39)40)30-32(46(31)3)24(19-42-33(30)41)6-5-17-50-26-13-15-45(2)16-14-26/h7-12,18-19,26H,1,13-17,20H2,2-4H3,(H2,41,42)(H,43,48)(H,44,47).

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

4-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methyl-7-[3-(1-methylpiperidin-4-yl)oxyprop-1-ynyl]pyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 692.71 g/mol, XLogP of 5.67, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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-(1-methylpiperidin-4-yl)oxyprop-1-ynyl]pyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 172609922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).