(3S)-N-(2,3-dimethylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide

C24H25FN4O2 — CID 95069440

About (3S)-N-(2,3-dimethylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide

(3S)-N-(2,3-dimethylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 95069440) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is (3S)-N-(2,3-dimethylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(2,3-dimethylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
• PubChem CID: 95069440
• Molecular Formula: C24H25FN4O2
• Molecular Weight: 420.49 g/mol
• Exact Mass: 420.20
• IUPAC Name: (3S)-N-(2,3-dimethylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
• SMILES: Cc1cccc(NC(=O)[C@H]2CCCN(c3ccc(=O)n(-c4cccc(F)c4)n3)C2)c1C
• InChI: InChI=1S/C24H25FN4O2/c1-16-6-3-10-21(17(16)2)26-24(31)18-7-5-13-28(15-18)22-11-12-23(30)29(27-22)20-9-4-8-19(25)14-20/h3-4,6,8-12,14,18H,5,7,13,15H2,1-2H3,(H,26,31)/t18-/m0/s1
• InChIKey: ZRMXRSHGTUAISR-SFHVURJKSA-N
• XLogP: 3.84
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.49
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,3-dimethylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?

The IUPAC name of (3S)-N-(2,3-dimethylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide (CID 95069440) is (3S)-N-(2,3-dimethylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-(2,3-dimethylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-(2,3-dimethylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide is Cc1cccc(NC(=O)[C@H]2CCCN(c3ccc(=O)n(-c4cccc(F)c4)n3)C2)c1C.

What is the InChIKey of (3S)-N-(2,3-dimethylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?

The InChIKey is ZRMXRSHGTUAISR-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-16-6-3-10-21(17(16)2)26-24(31)18-7-5-13-28(15-18)22-11-12-23(30)29(27-22)20-9-4-8-19(25)14-20/h3-4,6,8-12,14,18H,5,7,13,15H2,1-2H3,(H,26,31)/t18-/m0/s1.

What are the key properties of (3S)-N-(2,3-dimethylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?

(3S)-N-(2,3-dimethylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(2,3-dimethylphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 95069440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).