N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-methyl-5-[[[(2S)-oxan-2-yl]methylamino]methyl]-2-oxopyridine-3-carboxamide

C33H34F2N6O4 — CID 176972337

About N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-methyl-5-[[[(2S)-oxan-2-yl]methylamino]methyl]-2-oxopyridine-3-carboxamide

N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-methyl-5-[[[(2S)-oxan-2-yl]methylamino]methyl]-2-oxopyridine-3-carboxamide (PubChem CID 176972337) has the molecular formula C33H34F2N6O4 and a molecular weight of 616.67 g/mol. Its IUPAC name is N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-methyl-5-[[[(2S)-oxan-2-yl]methylamino]methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-methyl-5-[[[(2S)-oxan-2-yl]methylamino]methyl]-2-oxopyridine-3-carboxamide
• PubChem CID: 176972337
• Molecular Formula: C33H34F2N6O4
• Molecular Weight: 616.67 g/mol
• Exact Mass: 616.26
• IUPAC Name: N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-methyl-5-[[[(2S)-oxan-2-yl]methylamino]methyl]-2-oxopyridine-3-carboxamide
• SMILES: Cn1cc(CNC[C@@H]2CCCCO2)cc(C(=O)Nc2cc(-c3ccc(C#N)cc3C(=O)N3CC(F)(F)C3)cc(C3CC3)n2)c1=O
• InChI: InChI=1S/C33H34F2N6O4/c1-40-17-21(15-37-16-24-4-2-3-9-45-24)11-27(31(40)43)30(42)39-29-13-23(12-28(38-29)22-6-7-22)25-8-5-20(14-36)10-26(25)32(44)41-18-33(34,35)19-41/h5,8,10-13,17,22,24,37H,2-4,6-7,9,15-16,18-19H2,1H3,(H,38,39,42)/t24-/m0/s1
• InChIKey: JWJDIGXLWUVXGN-DEOSSOPVSA-N
• XLogP: 4.20
• TPSA: 129.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.67
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-methyl-5-[[[(2S)-oxan-2-yl]methylamino]methyl]-2-oxopyridine-3-carboxamide?

The IUPAC name of N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-methyl-5-[[[(2S)-oxan-2-yl]methylamino]methyl]-2-oxopyridine-3-carboxamide (CID 176972337) is N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-methyl-5-[[[(2S)-oxan-2-yl]methylamino]methyl]-2-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-methyl-5-[[[(2S)-oxan-2-yl]methylamino]methyl]-2-oxopyridine-3-carboxamide?

The canonical SMILES for N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-methyl-5-[[[(2S)-oxan-2-yl]methylamino]methyl]-2-oxopyridine-3-carboxamide is Cn1cc(CNC[C@@H]2CCCCO2)cc(C(=O)Nc2cc(-c3ccc(C#N)cc3C(=O)N3CC(F)(F)C3)cc(C3CC3)n2)c1=O.

What is the InChIKey of N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-methyl-5-[[[(2S)-oxan-2-yl]methylamino]methyl]-2-oxopyridine-3-carboxamide?

The InChIKey is JWJDIGXLWUVXGN-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H34F2N6O4/c1-40-17-21(15-37-16-24-4-2-3-9-45-24)11-27(31(40)43)30(42)39-29-13-23(12-28(38-29)22-6-7-22)25-8-5-20(14-36)10-26(25)32(44)41-18-33(34,35)19-41/h5,8,10-13,17,22,24,37H,2-4,6-7,9,15-16,18-19H2,1H3,(H,38,39,42)/t24-/m0/s1.

What are the key properties of N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-methyl-5-[[[(2S)-oxan-2-yl]methylamino]methyl]-2-oxopyridine-3-carboxamide?

N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-methyl-5-[[[(2S)-oxan-2-yl]methylamino]methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 616.67 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-methyl-5-[[[(2S)-oxan-2-yl]methylamino]methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 176972337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).