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

C23H17ClF3N5O3 — CID 118195206

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

N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-cyano-5-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 118195206) has the molecular formula C23H17ClF3N5O3 and a molecular weight of 503.87 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-cyano-5-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-cyano-5-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 118195206
• Molecular Formula: C23H17ClF3N5O3
• Molecular Weight: 503.87 g/mol
• Exact Mass: 503.10
• IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-cyano-5-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
• SMILES: N#Cc1ncc(F)cc1-c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cnc1N1CC[C@@H](O)C1
• InChI: InChI=1S/C23H17ClF3N5O3/c24-23(26,27)35-17-3-1-15(2-4-17)31-22(34)13-7-19(18-8-14(25)11-29-20(18)9-28)21(30-10-13)32-6-5-16(33)12-32/h1-4,7-8,10-11,16,33H,5-6,12H2,(H,31,34)/t16-/m1/s1
• InChIKey: NPGRMKWDNWQDAO-MRXNPFEDSA-N
• XLogP: 4.15
• TPSA: 111.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.87
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-5-(2-cyano-5-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-cyano-5-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (CID 118195206) is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-cyano-5-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-cyano-5-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is N#Cc1ncc(F)cc1-c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cnc1N1CC[C@@H](O)C1.

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

The InChIKey is NPGRMKWDNWQDAO-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H17ClF3N5O3/c24-23(26,27)35-17-3-1-15(2-4-17)31-22(34)13-7-19(18-8-14(25)11-29-20(18)9-28)21(30-10-13)32-6-5-16(33)12-32/h1-4,7-8,10-11,16,33H,5-6,12H2,(H,31,34)/t16-/m1/s1.

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

N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-cyano-5-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 503.87 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-cyano-5-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118195206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).