N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2,6-difluoro-4-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide

C23H19ClF4N4O2 — CID 118919306

About N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2,6-difluoro-4-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2,6-difluoro-4-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 118919306) has the molecular formula C23H19ClF4N4O2 and a molecular weight of 494.88 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2,6-difluoro-4-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2,6-difluoro-4-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 118919306
• Molecular Formula: C23H19ClF4N4O2
• Molecular Weight: 494.88 g/mol
• Exact Mass: 494.11
• IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2,6-difluoro-4-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide
• SMILES: C[C@@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cc(F)nc(F)c2)C1
• InChI: InChI=1S/C23H19ClF4N4O2/c1-13-6-7-32(12-13)21-18(14-9-19(25)31-20(26)10-14)8-15(11-29-21)22(33)30-16-2-4-17(5-3-16)34-23(24,27)28/h2-5,8-11,13H,6-7,12H2,1H3,(H,30,33)/t13-/m1/s1
• InChIKey: WORDUAQDDRVSKY-CYBMUJFWSA-N
• XLogP: 5.69
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.88
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2,6-difluoro-4-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2,6-difluoro-4-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 118919306) is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2,6-difluoro-4-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2,6-difluoro-4-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2,6-difluoro-4-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide is C[C@@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cc(F)nc(F)c2)C1.

What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2,6-difluoro-4-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide?

The InChIKey is WORDUAQDDRVSKY-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H19ClF4N4O2/c1-13-6-7-32(12-13)21-18(14-9-19(25)31-20(26)10-14)8-15(11-29-21)22(33)30-16-2-4-17(5-3-16)34-23(24,27)28/h2-5,8-11,13H,6-7,12H2,1H3,(H,30,33)/t13-/m1/s1.

What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2,6-difluoro-4-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide?

N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2,6-difluoro-4-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 494.88 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2,6-difluoro-4-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118919306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).