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

C25H22ClF2N5O2 — CID 118919276

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

N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 118919276) has the molecular formula C25H22ClF2N5O2 and a molecular weight of 497.93 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 118919276
• Molecular Formula: C25H22ClF2N5O2
• Molecular Weight: 497.93 g/mol
• Exact Mass: 497.14
• IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]pyridine-3-carboxamide
• SMILES: CC[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cncc(C#N)c2)C1
• InChI: InChI=1S/C25H22ClF2N5O2/c1-2-16-7-8-33(15-16)23-22(18-9-17(11-29)12-30-13-18)10-19(14-31-23)24(34)32-20-3-5-21(6-4-20)35-25(26,27)28/h3-6,9-10,12-14,16H,2,7-8,15H2,1H3,(H,32,34)/t16-/m0/s1
• InChIKey: ILAJWNSHMXLAGD-INIZCTEOSA-N
• XLogP: 5.67
• TPSA: 91.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.93
LogP ≤ 5	5.67
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]-5-(5-cyano-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 118919276) is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]pyridine-3-carboxamide is CC[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cncc(C#N)c2)C1.

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

The InChIKey is ILAJWNSHMXLAGD-INIZCTEOSA-N. The full InChI is InChI=1S/C25H22ClF2N5O2/c1-2-16-7-8-33(15-16)23-22(18-9-17(11-29)12-30-13-18)10-19(14-31-23)24(34)32-20-3-5-21(6-4-20)35-25(26,27)28/h3-6,9-10,12-14,16H,2,7-8,15H2,1H3,(H,32,34)/t16-/m0/s1.

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

N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 497.93 g/mol, XLogP of 5.67, 7 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]-5-(5-cyano-3-pyridinyl)-6-[(3S)-3-ethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118919276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).