N-[3-[2-chloro-6-(3-oxabicyclo[4.1.0]heptan-6-yl)-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide

C26H24ClF2N3O2 — CID 167353169

About N-[3-[2-chloro-6-(3-oxabicyclo[4.1.0]heptan-6-yl)-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide

N-[3-[2-chloro-6-(3-oxabicyclo[4.1.0]heptan-6-yl)-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide (PubChem CID 167353169) has the molecular formula C26H24ClF2N3O2 and a molecular weight of 483.95 g/mol. Its IUPAC name is N-[3-[2-chloro-6-(3-oxabicyclo[4.1.0]heptan-6-yl)-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-chloro-6-(3-oxabicyclo[4.1.0]heptan-6-yl)-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
• PubChem CID: 167353169
• Molecular Formula: C26H24ClF2N3O2
• Molecular Weight: 483.95 g/mol
• Exact Mass: 483.15
• IUPAC Name: N-[3-[2-chloro-6-(3-oxabicyclo[4.1.0]heptan-6-yl)-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(Cl)nc(C23CCOCC2C3)c1
• InChI: InChI=1S/C26H24ClF2N3O2/c1-15-3-4-19(31-24(33)16-5-7-30-21(9-16)25(2,28)29)12-20(15)17-10-22(32-23(27)11-17)26-6-8-34-14-18(26)13-26/h3-5,7,9-12,18H,6,8,13-14H2,1-2H3,(H,31,33)
• InChIKey: UCIVWUJFUNVWRO-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.95
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-chloro-6-(3-oxabicyclo[4.1.0]heptan-6-yl)-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?

The IUPAC name of N-[3-[2-chloro-6-(3-oxabicyclo[4.1.0]heptan-6-yl)-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide (CID 167353169) is N-[3-[2-chloro-6-(3-oxabicyclo[4.1.0]heptan-6-yl)-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[3-[2-chloro-6-(3-oxabicyclo[4.1.0]heptan-6-yl)-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?

The canonical SMILES for N-[3-[2-chloro-6-(3-oxabicyclo[4.1.0]heptan-6-yl)-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(Cl)nc(C23CCOCC2C3)c1.

What is the InChIKey of N-[3-[2-chloro-6-(3-oxabicyclo[4.1.0]heptan-6-yl)-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?

The InChIKey is UCIVWUJFUNVWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF2N3O2/c1-15-3-4-19(31-24(33)16-5-7-30-21(9-16)25(2,28)29)12-20(15)17-10-22(32-23(27)11-17)26-6-8-34-14-18(26)13-26/h3-5,7,9-12,18H,6,8,13-14H2,1-2H3,(H,31,33).

What are the key properties of N-[3-[2-chloro-6-(3-oxabicyclo[4.1.0]heptan-6-yl)-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?

N-[3-[2-chloro-6-(3-oxabicyclo[4.1.0]heptan-6-yl)-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide has a molecular weight of 483.95 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-chloro-6-(3-oxabicyclo[4.1.0]heptan-6-yl)-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide is sourced from PubChem (CID 167353169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).