1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-2-oxopyridine-3-carboxamide

C31H27F2N5O2 — CID 54675186

About 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-2-oxopyridine-3-carboxamide

1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-2-oxopyridine-3-carboxamide (PubChem CID 54675186) has the molecular formula C31H27F2N5O2 and a molecular weight of 539.59 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-2-oxopyridine-3-carboxamide
• PubChem CID: 54675186
• Molecular Formula: C31H27F2N5O2
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.21
• IUPAC Name: 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-2-oxopyridine-3-carboxamide
• SMILES: Cc1nc2cnc3ccc(C#CCNC(=O)c4cccn([C@@H](C)c5ccc(F)c(F)c5)c4=O)cc3c2n1C(C)C
• InChI: InChI=1S/C31H27F2N5O2/c1-18(2)38-20(4)36-28-17-35-27-12-9-21(15-24(27)29(28)38)7-5-13-34-30(39)23-8-6-14-37(31(23)40)19(3)22-10-11-25(32)26(33)16-22/h6,8-12,14-19H,13H2,1-4H3,(H,34,39)/t19-/m0/s1
• InChIKey: FOISVWITKMJGOY-IBGZPJMESA-N
• XLogP: 5.30
• TPSA: 81.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	5.30
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-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-2-oxopyridine-3-carboxamide?

The IUPAC name of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-2-oxopyridine-3-carboxamide (CID 54675186) is 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-2-oxopyridine-3-carboxamide.

What is the SMILES notation for 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-2-oxopyridine-3-carboxamide?

The canonical SMILES for 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-2-oxopyridine-3-carboxamide is Cc1nc2cnc3ccc(C#CCNC(=O)c4cccn([C@@H](C)c5ccc(F)c(F)c5)c4=O)cc3c2n1C(C)C.

What is the InChIKey of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-2-oxopyridine-3-carboxamide?

The InChIKey is FOISVWITKMJGOY-IBGZPJMESA-N. The full InChI is InChI=1S/C31H27F2N5O2/c1-18(2)38-20(4)36-28-17-35-27-12-9-21(15-24(27)29(28)38)7-5-13-34-30(39)23-8-6-14-37(31(23)40)19(3)22-10-11-25(32)26(33)16-22/h6,8-12,14-19H,13H2,1-4H3,(H,34,39)/t19-/m0/s1.

What are the key properties of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-2-oxopyridine-3-carboxamide?

1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-2-oxopyridine-3-carboxamide has a molecular weight of 539.59 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 54675186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).