N-[4-[chloro(difluoro)methoxy]phenyl]-6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide

C₂₂H₂₀ClF₃N₄O₃ — CID 118195301

About N-[4-[chloro(difluoro)methoxy]phenyl]-6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide (PubChem CID 118195301) has the molecular formula C₂₂H₂₀ClF₃N₄O₃ and a molecular weight of 480.87 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[chloro(difluoro)methoxy]phenyl]-6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide
• PubChem CID: 118195301
• Molecular Formula: C₂₂H₂₀ClF₃N₄O₃
• Molecular Weight: 480.87 g/mol
• Exact Mass: 480.12
• IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide
• SMILES: CCN(CCO)c1ncc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc1-c1cncc(F)c1
• InChI: InChI=1S/C22H20ClF3N4O3/c1-2-30(7-8-31)20-19(14-9-16(24)13-27-11-14)10-15(12-28-20)21(32)29-17-3-5-18(6-4-17)33-22(23,25)26/h3-6,9-13,31H,2,7-8H2,1H3,(H,29,32)
• InChIKey: KPARYTFQTPTQQY-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.87
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
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]-6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide (CID 118195301) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide?

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide is CCN(CCO)c1ncc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc1-c1cncc(F)c1.

What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide?

The InChIKey is KPARYTFQTPTQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O3/c1-2-30(7-8-31)20-19(14-9-16(24)13-27-11-14)10-15(12-28-20)21(32)29-17-3-5-18(6-4-17)33-22(23,25)26/h3-6,9-13,31H,2,7-8H2,1H3,(H,29,32).

What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide?

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide has a molecular weight of 480.87 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[ethyl(2-hydroxyethyl)amino]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide is sourced from PubChem (CID 118195301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118195301 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.