1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethoxy]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide

C29H26F2N4O3 — CID 67476237

About 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethoxy]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethoxy]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide (PubChem CID 67476237) has the molecular formula C29H26F2N4O3 and a molecular weight of 516.55 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethoxy]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethoxy]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
• PubChem CID: 67476237
• Molecular Formula: C29H26F2N4O3
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.20
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethoxy]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
• SMILES: CN(C)CCOc1ccnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc12
• InChI: InChI=1S/C29H26F2N4O3/c1-34(2)15-16-38-27-11-13-32-26-10-8-20(17-23(26)27)5-3-12-33-28(36)22-6-4-14-35(29(22)37)19-21-7-9-24(30)25(31)18-21/h4,6-11,13-14,17-18H,12,15-16,19H2,1-2H3,(H,33,36)
• InChIKey: HBCJLLWUCUHIEN-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[2-(dimethylamino)ethoxy]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?

The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethoxy]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide (CID 67476237) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethoxy]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide.

What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethoxy]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?

The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethoxy]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide is CN(C)CCOc1ccnc2ccc(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-[2-(dimethylamino)ethoxy]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?

The InChIKey is HBCJLLWUCUHIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N4O3/c1-34(2)15-16-38-27-11-13-32-26-10-8-20(17-23(26)27)5-3-12-33-28(36)22-6-4-14-35(29(22)37)19-21-7-9-24(30)25(31)18-21/h4,6-11,13-14,17-18H,12,15-16,19H2,1-2H3,(H,33,36).

What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethoxy]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?

1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethoxy]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide has a molecular weight of 516.55 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethoxy]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 67476237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).