4-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methyl-7-[3-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-3-oxoprop-1-ynyl]pyrrolo[3,2-c]pyridin-3-yl]-2-chloro-N-(2,2,2-trifluoroethyl)benzamide

C37H34ClF4N7O3 — CID 172610052

About 4-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methyl-7-[3-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-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-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-3-oxoprop-1-ynyl]pyrrolo[3,2-c]pyridin-3-yl]-2-chloro-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 172610052) has the molecular formula C37H34ClF4N7O3 and a molecular weight of 736.17 g/mol. Its IUPAC name is 4-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methyl-7-[3-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-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-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-3-oxoprop-1-ynyl]pyrrolo[3,2-c]pyridin-3-yl]-2-chloro-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 172610052
• Molecular Formula: C37H34ClF4N7O3
• Molecular Weight: 736.17 g/mol
• Exact Mass: 735.23
• IUPAC Name: 4-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methyl-7-[3-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-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)N4CCC5(CC4)CN(C)C5)c3n2C)cc1
• InChI: InChI=1S/C37H34ClF4N7O3/c1-21(39)34(51)46-25-8-4-22(5-9-25)31-29(23-6-10-26(27(38)16-23)35(52)45-18-37(40,41)42)30-32(48(31)3)24(17-44-33(30)43)7-11-28(50)49-14-12-36(13-15-49)19-47(2)20-36/h4-6,8-10,16-17H,1,12-15,18-20H2,2-3H3,(H2,43,44)(H,45,52)(H,46,51)
• InChIKey: ZCUZTSTYEQAVOX-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 125.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.17
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
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-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methyl-7-[3-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-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-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-3-oxoprop-1-ynyl]pyrrolo[3,2-c]pyridin-3-yl]-2-chloro-N-(2,2,2-trifluoroethyl)benzamide (CID 172610052) is 4-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methyl-7-[3-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-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-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-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-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-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)N4CCC5(CC4)CN(C)C5)c3n2C)cc1.

What is the InChIKey of 4-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methyl-7-[3-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-3-oxoprop-1-ynyl]pyrrolo[3,2-c]pyridin-3-yl]-2-chloro-N-(2,2,2-trifluoroethyl)benzamide?

The InChIKey is ZCUZTSTYEQAVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34ClF4N7O3/c1-21(39)34(51)46-25-8-4-22(5-9-25)31-29(23-6-10-26(27(38)16-23)35(52)45-18-37(40,41)42)30-32(48(31)3)24(17-44-33(30)43)7-11-28(50)49-14-12-36(13-15-49)19-47(2)20-36/h4-6,8-10,16-17H,1,12-15,18-20H2,2-3H3,(H2,43,44)(H,45,52)(H,46,51).

What are the key properties of 4-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methyl-7-[3-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-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-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-3-oxoprop-1-ynyl]pyrrolo[3,2-c]pyridin-3-yl]-2-chloro-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 736.17 g/mol, XLogP of 5.76, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-3-oxoprop-1-ynyl]pyrrolo[3,2-c]pyridin-3-yl]-2-chloro-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 172610052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).