(3S)-N-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide

C25H27N5O3 — CID 92592040

About (3S)-N-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide

(3S)-N-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92592040) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is (3S)-N-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
• PubChem CID: 92592040
• Molecular Formula: C25H27N5O3
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.21
• IUPAC Name: (3S)-N-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
• SMILES: CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)c2ccc(=O)[nH]n2)C1
• InChI: InChI=1S/C25H27N5O3/c1-2-27-24(33)25(15-18-7-3-4-9-20(18)19-8-5-13-26-16-19)12-6-14-30(17-25)23(32)21-10-11-22(31)29-28-21/h3-5,7-11,13,16H,2,6,12,14-15,17H2,1H3,(H,27,33)(H,29,31)/t25-/m0/s1
• InChIKey: QJGCXYVLEIFEMX-VWLOTQADSA-N
• XLogP: 2.43
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-N-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide (CID 92592040) is (3S)-N-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide is CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)c2ccc(=O)[nH]n2)C1.

What is the InChIKey of (3S)-N-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide?

The InChIKey is QJGCXYVLEIFEMX-VWLOTQADSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-2-27-24(33)25(15-18-7-3-4-9-20(18)19-8-5-13-26-16-19)12-6-14-30(17-25)23(32)21-10-11-22(31)29-28-21/h3-5,7-11,13,16H,2,6,12,14-15,17H2,1H3,(H,27,33)(H,29,31)/t25-/m0/s1.

What are the key properties of (3S)-N-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide?

(3S)-N-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92592040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).