1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(4-piperidin-4-yloxyquinolin-6-yl)prop-2-ynyl]pyridine-3-carboxamide

C30H26F2N4O3 — CID 67476253

About 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(4-piperidin-4-yloxyquinolin-6-yl)prop-2-ynyl]pyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(4-piperidin-4-yloxyquinolin-6-yl)prop-2-ynyl]pyridine-3-carboxamide (PubChem CID 67476253) has the molecular formula C30H26F2N4O3 and a molecular weight of 528.56 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(4-piperidin-4-yloxyquinolin-6-yl)prop-2-ynyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(4-piperidin-4-yloxyquinolin-6-yl)prop-2-ynyl]pyridine-3-carboxamide
• PubChem CID: 67476253
• Molecular Formula: C30H26F2N4O3
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.20
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(4-piperidin-4-yloxyquinolin-6-yl)prop-2-ynyl]pyridine-3-carboxamide
• SMILES: O=C(NCC#Cc1ccc2nccc(OC3CCNCC3)c2c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
• InChI: InChI=1S/C30H26F2N4O3/c31-25-7-5-21(18-26(25)32)19-36-16-2-4-23(30(36)38)29(37)35-12-1-3-20-6-8-27-24(17-20)28(11-15-34-27)39-22-9-13-33-14-10-22/h2,4-8,11,15-18,22,33H,9-10,12-14,19H2,(H,35,37)
• InChIKey: NDYXQAXOJSJGLJ-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
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]-2-oxo-N-[3-(4-piperidin-4-yloxyquinolin-6-yl)prop-2-ynyl]pyridine-3-carboxamide?

The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(4-piperidin-4-yloxyquinolin-6-yl)prop-2-ynyl]pyridine-3-carboxamide (CID 67476253) is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(4-piperidin-4-yloxyquinolin-6-yl)prop-2-ynyl]pyridine-3-carboxamide.

What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(4-piperidin-4-yloxyquinolin-6-yl)prop-2-ynyl]pyridine-3-carboxamide?

The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(4-piperidin-4-yloxyquinolin-6-yl)prop-2-ynyl]pyridine-3-carboxamide is O=C(NCC#Cc1ccc2nccc(OC3CCNCC3)c2c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.

What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(4-piperidin-4-yloxyquinolin-6-yl)prop-2-ynyl]pyridine-3-carboxamide?

The InChIKey is NDYXQAXOJSJGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N4O3/c31-25-7-5-21(18-26(25)32)19-36-16-2-4-23(30(36)38)29(37)35-12-1-3-20-6-8-27-24(17-20)28(11-15-34-27)39-22-9-13-33-14-10-22/h2,4-8,11,15-18,22,33H,9-10,12-14,19H2,(H,35,37).

What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(4-piperidin-4-yloxyquinolin-6-yl)prop-2-ynyl]pyridine-3-carboxamide?

1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(4-piperidin-4-yloxyquinolin-6-yl)prop-2-ynyl]pyridine-3-carboxamide has a molecular weight of 528.56 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(4-piperidin-4-yloxyquinolin-6-yl)prop-2-ynyl]pyridine-3-carboxamide is sourced from PubChem (CID 67476253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).