N-[4-[chloro(difluoro)methoxy]phenyl]-6-methyl-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide

C22H21ClF2N4O3 — CID 145388805

About N-[4-[chloro(difluoro)methoxy]phenyl]-6-methyl-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-6-methyl-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide (PubChem CID 145388805) has the molecular formula C22H21ClF2N4O3 and a molecular weight of 462.88 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-methyl-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[chloro(difluoro)methoxy]phenyl]-6-methyl-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide
• PubChem CID: 145388805
• Molecular Formula: C22H21ClF2N4O3
• Molecular Weight: 462.88 g/mol
• Exact Mass: 462.13
• IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-6-methyl-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide
• SMILES: Cc1ncc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc1-c1ccnn1C1CCCCO1
• InChI: InChI=1S/C22H21ClF2N4O3/c1-14-18(19-9-10-27-29(19)20-4-2-3-11-31-20)12-15(13-26-14)21(30)28-16-5-7-17(8-6-16)32-22(23,24)25/h5-10,12-13,20H,2-4,11H2,1H3,(H,28,30)
• InChIKey: GWDWLMILDIOTPH-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.88
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-methyl-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-methyl-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide (CID 145388805) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-methyl-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-methyl-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-methyl-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide is Cc1ncc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc1-c1ccnn1C1CCCCO1.

What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-methyl-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide?

The InChIKey is GWDWLMILDIOTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N4O3/c1-14-18(19-9-10-27-29(19)20-4-2-3-11-31-20)12-15(13-26-14)21(30)28-16-5-7-17(8-6-16)32-22(23,24)25/h5-10,12-13,20H,2-4,11H2,1H3,(H,28,30).

What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-methyl-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide?

N-[4-[chloro(difluoro)methoxy]phenyl]-6-methyl-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide has a molecular weight of 462.88 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[chloro(difluoro)methoxy]phenyl]-6-methyl-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 145388805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).