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

C24H20ClF2N5O4 — CID 118195146

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

N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-6-methoxy-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 118195146) has the molecular formula C24H20ClF2N5O4 and a molecular weight of 515.90 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-6-methoxy-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-6-methoxy-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 118195146
• Molecular Formula: C24H20ClF2N5O4
• Molecular Weight: 515.90 g/mol
• Exact Mass: 515.12
• IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-6-methoxy-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
• SMILES: COc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2CC[C@@H](O)C2)cc1C#N
• InChI: InChI=1S/C24H20ClF2N5O4/c1-35-23-14(10-28)8-15(11-30-23)20-9-16(12-29-21(20)32-7-6-18(33)13-32)22(34)31-17-2-4-19(5-3-17)36-24(25,26)27/h2-5,8-9,11-12,18,33H,6-7,13H2,1H3,(H,31,34)/t18-/m1/s1
• InChIKey: HXRAEWKSOHKKDD-GOSISDBHSA-N
• XLogP: 4.02
• TPSA: 120.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.90
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
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-(5-cyano-6-methoxy-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-6-methoxy-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (CID 118195146) is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-6-methoxy-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-6-methoxy-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is COc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2CC[C@@H](O)C2)cc1C#N.

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

The InChIKey is HXRAEWKSOHKKDD-GOSISDBHSA-N. The full InChI is InChI=1S/C24H20ClF2N5O4/c1-35-23-14(10-28)8-15(11-30-23)20-9-16(12-29-21(20)32-7-6-18(33)13-32)22(34)31-17-2-4-19(5-3-17)36-24(25,26)27/h2-5,8-9,11-12,18,33H,6-7,13H2,1H3,(H,31,34)/t18-/m1/s1.

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

N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-6-methoxy-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 515.90 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-6-methoxy-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118195146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).