1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide

C35H26F3N7O2 — CID 67476333

About 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide (PubChem CID 67476333) has the molecular formula C35H26F3N7O2 and a molecular weight of 633.63 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
• PubChem CID: 67476333
• Molecular Formula: C35H26F3N7O2
• Molecular Weight: 633.63 g/mol
• Exact Mass: 633.21
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
• SMILES: CN(Cc1cnn(-c2ccc(F)cc2)c1)c1ncnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc12
• InChI: InChI=1S/C35H26F3N7O2/c1-43(19-25-18-42-45(21-25)27-10-8-26(36)9-11-27)33-29-16-23(7-13-32(29)40-22-41-33)4-2-14-39-34(46)28-5-3-15-44(35(28)47)20-24-6-12-30(37)31(38)17-24/h3,5-13,15-18,21-22H,14,19-20H2,1H3,(H,39,46)
• InChIKey: JUFQUTRPGRRVNQ-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 97.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.63
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?

The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide (CID 67476333) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide.

What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?

The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide is CN(Cc1cnn(-c2ccc(F)cc2)c1)c1ncnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc12.

What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?

The InChIKey is JUFQUTRPGRRVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26F3N7O2/c1-43(19-25-18-42-45(21-25)27-10-8-26(36)9-11-27)33-29-16-23(7-13-32(29)40-22-41-33)4-2-14-39-34(46)28-5-3-15-44(35(28)47)20-24-6-12-30(37)31(38)17-24/h3,5-13,15-18,21-22H,14,19-20H2,1H3,(H,39,46).

What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?

1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide has a molecular weight of 633.63 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 67476333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).