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

C23H19ClF2N6O3 — CID 175698727

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

N-[4-[chloro(difluoro)methoxy]phenyl]-5-[(3-cyano-4-pyridinyl)amino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 175698727) has the molecular formula C23H19ClF2N6O3 and a molecular weight of 500.89 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-5-[(3-cyano-4-pyridinyl)amino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[chloro(difluoro)methoxy]phenyl]-5-[(3-cyano-4-pyridinyl)amino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 175698727
• Molecular Formula: C23H19ClF2N6O3
• Molecular Weight: 500.89 g/mol
• Exact Mass: 500.12
• IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-5-[(3-cyano-4-pyridinyl)amino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
• SMILES: N#Cc1cnccc1Nc1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cnc1N1CC[C@@H](O)C1
• InChI: InChI=1S/C23H19ClF2N6O3/c24-23(25,26)35-18-3-1-16(2-4-18)30-22(34)14-9-20(31-19-5-7-28-11-15(19)10-27)21(29-12-14)32-8-6-17(33)13-32/h1-5,7,9,11-12,17,33H,6,8,13H2,(H,28,31)(H,30,34)/t17-/m1/s1
• InChIKey: CBXMBDQVBXLNJD-QGZVFWFLSA-N
• XLogP: 4.08
• TPSA: 123.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.89
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(3-cyano-4-pyridinyl)amino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-[(3-cyano-4-pyridinyl)amino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (CID 175698727) is N-[4-[chloro(difluoro)methoxy]phenyl]-5-[(3-cyano-4-pyridinyl)amino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-5-[(3-cyano-4-pyridinyl)amino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is N#Cc1cnccc1Nc1cc(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-[(3-cyano-4-pyridinyl)amino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?

The InChIKey is CBXMBDQVBXLNJD-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H19ClF2N6O3/c24-23(25,26)35-18-3-1-16(2-4-18)30-22(34)14-9-20(31-19-5-7-28-11-15(19)10-27)21(29-12-14)32-8-6-17(33)13-32/h1-5,7,9,11-12,17,33H,6,8,13H2,(H,28,31)(H,30,34)/t17-/m1/s1.

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

N-[4-[chloro(difluoro)methoxy]phenyl]-5-[(3-cyano-4-pyridinyl)amino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 500.89 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[chloro(difluoro)methoxy]phenyl]-5-[(3-cyano-4-pyridinyl)amino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 175698727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).