N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-(2,2-difluoroethoxy)-2-pyridinyl]-1-cyclopropyl-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide

C31H32ClF4N5O5 — CID 176972379

About N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-(2,2-difluoroethoxy)-2-pyridinyl]-1-cyclopropyl-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide

N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-(2,2-difluoroethoxy)-2-pyridinyl]-1-cyclopropyl-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide (PubChem CID 176972379) has the molecular formula C31H32ClF4N5O5 and a molecular weight of 666.07 g/mol. Its IUPAC name is N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-(2,2-difluoroethoxy)-2-pyridinyl]-1-cyclopropyl-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-(2,2-difluoroethoxy)-2-pyridinyl]-1-cyclopropyl-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide
• PubChem CID: 176972379
• Molecular Formula: C31H32ClF4N5O5
• Molecular Weight: 666.07 g/mol
• Exact Mass: 665.20
• IUPAC Name: N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-(2,2-difluoroethoxy)-2-pyridinyl]-1-cyclopropyl-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide
• SMILES: CO[C@@H](C)CNCc1cc(C(=O)Nc2cc(-c3ccc(Cl)cc3C(=O)N3CC(F)(F)C3)cc(OCC(F)F)n2)c(=O)n(C2CC2)c1
• InChI: InChI=1S/C31H32ClF4N5O5/c1-17(45-2)11-37-12-18-7-24(30(44)41(13-18)21-4-5-21)28(42)39-26-8-19(9-27(38-26)46-14-25(33)34)22-6-3-20(32)10-23(22)29(43)40-15-31(35,36)16-40/h3,6-10,13,17,21,25,37H,4-5,11-12,14-16H2,1-2H3,(H,38,39,42)/t17-/m0/s1
• InChIKey: GRKVSOCYTVSDLU-KRWDZBQOSA-N
• XLogP: 5.01
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.07
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-(2,2-difluoroethoxy)-2-pyridinyl]-1-cyclopropyl-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide?

The IUPAC name of N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-(2,2-difluoroethoxy)-2-pyridinyl]-1-cyclopropyl-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide (CID 176972379) is N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-(2,2-difluoroethoxy)-2-pyridinyl]-1-cyclopropyl-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-(2,2-difluoroethoxy)-2-pyridinyl]-1-cyclopropyl-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide?

The canonical SMILES for N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-(2,2-difluoroethoxy)-2-pyridinyl]-1-cyclopropyl-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide is CO[C@@H](C)CNCc1cc(C(=O)Nc2cc(-c3ccc(Cl)cc3C(=O)N3CC(F)(F)C3)cc(OCC(F)F)n2)c(=O)n(C2CC2)c1.

What is the InChIKey of N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-(2,2-difluoroethoxy)-2-pyridinyl]-1-cyclopropyl-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide?

The InChIKey is GRKVSOCYTVSDLU-KRWDZBQOSA-N. The full InChI is InChI=1S/C31H32ClF4N5O5/c1-17(45-2)11-37-12-18-7-24(30(44)41(13-18)21-4-5-21)28(42)39-26-8-19(9-27(38-26)46-14-25(33)34)22-6-3-20(32)10-23(22)29(43)40-15-31(35,36)16-40/h3,6-10,13,17,21,25,37H,4-5,11-12,14-16H2,1-2H3,(H,38,39,42)/t17-/m0/s1.

What are the key properties of N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-(2,2-difluoroethoxy)-2-pyridinyl]-1-cyclopropyl-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide?

N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-(2,2-difluoroethoxy)-2-pyridinyl]-1-cyclopropyl-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 666.07 g/mol, XLogP of 5.01, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-(2,2-difluoroethoxy)-2-pyridinyl]-1-cyclopropyl-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 176972379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).