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

C33H29F2N5O2 — CID 67476376

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

N-[3-[3-cyano-4-[cyclohexyl(methyl)amino]quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (PubChem CID 67476376) has the molecular formula C33H29F2N5O2 and a molecular weight of 565.62 g/mol. Its IUPAC name is N-[3-[3-cyano-4-[cyclohexyl(methyl)amino]quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-cyano-4-[cyclohexyl(methyl)amino]quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
• PubChem CID: 67476376
• Molecular Formula: C33H29F2N5O2
• Molecular Weight: 565.62 g/mol
• Exact Mass: 565.23
• IUPAC Name: N-[3-[3-cyano-4-[cyclohexyl(methyl)amino]quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
• SMILES: CN(c1c(C#N)cnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc12)C1CCCCC1
• InChI: InChI=1S/C33H29F2N5O2/c1-39(25-8-3-2-4-9-25)31-24(19-36)20-38-30-14-12-22(17-27(30)31)7-5-15-37-32(41)26-10-6-16-40(33(26)42)21-23-11-13-28(34)29(35)18-23/h6,10-14,16-18,20,25H,2-4,8-9,15,21H2,1H3,(H,37,41)
• InChIKey: HQOYAFMUFSCSAB-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.62
LogP ≤ 5	5.15
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 N-[3-[3-cyano-4-[cyclohexyl(methyl)amino]quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?

The IUPAC name of N-[3-[3-cyano-4-[cyclohexyl(methyl)amino]quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (CID 67476376) is N-[3-[3-cyano-4-[cyclohexyl(methyl)amino]quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.

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

The canonical SMILES for N-[3-[3-cyano-4-[cyclohexyl(methyl)amino]quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is CN(c1c(C#N)cnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc12)C1CCCCC1.

What is the InChIKey of N-[3-[3-cyano-4-[cyclohexyl(methyl)amino]quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?

The InChIKey is HQOYAFMUFSCSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F2N5O2/c1-39(25-8-3-2-4-9-25)31-24(19-36)20-38-30-14-12-22(17-27(30)31)7-5-15-37-32(41)26-10-6-16-40(33(26)42)21-23-11-13-28(34)29(35)18-23/h6,10-14,16-18,20,25H,2-4,8-9,15,21H2,1H3,(H,37,41).

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

N-[3-[3-cyano-4-[cyclohexyl(methyl)amino]quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 565.62 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-cyano-4-[cyclohexyl(methyl)amino]quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 67476376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).