(3S)-1-(6-oxo-1H-pyridazine-3-carbonyl)-N-propan-2-yl-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

C25H27N5O3 — CID 92579898

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

(3S)-1-(6-oxo-1H-pyridazine-3-carbonyl)-N-propan-2-yl-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92579898) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is (3S)-1-(6-oxo-1H-pyridazine-3-carbonyl)-N-propan-2-yl-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-(6-oxo-1H-pyridazine-3-carbonyl)-N-propan-2-yl-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
• PubChem CID: 92579898
• Molecular Formula: C25H27N5O3
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.21
• IUPAC Name: (3S)-1-(6-oxo-1H-pyridazine-3-carbonyl)-N-propan-2-yl-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
• SMILES: CC(C)NC(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)c2ccc(=O)[nH]n2)C1
• InChI: InChI=1S/C25H27N5O3/c1-17(2)27-24(33)25(10-12-30(16-25)23(32)21-8-9-22(31)29-28-21)14-18-5-3-6-19(13-18)20-7-4-11-26-15-20/h3-9,11,13,15,17H,10,12,14,16H2,1-2H3,(H,27,33)(H,29,31)/t25-/m1/s1
• InChIKey: RSWNSEVWBJMKII-RUZDIDTESA-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)-1-(6-oxo-1H-pyridazine-3-carbonyl)-N-propan-2-yl-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-1-(6-oxo-1H-pyridazine-3-carbonyl)-N-propan-2-yl-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92579898) is (3S)-1-(6-oxo-1H-pyridazine-3-carbonyl)-N-propan-2-yl-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.

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

The canonical SMILES for (3S)-1-(6-oxo-1H-pyridazine-3-carbonyl)-N-propan-2-yl-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is CC(C)NC(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)c2ccc(=O)[nH]n2)C1.

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

The InChIKey is RSWNSEVWBJMKII-RUZDIDTESA-N. The full InChI is InChI=1S/C25H27N5O3/c1-17(2)27-24(33)25(10-12-30(16-25)23(32)21-8-9-22(31)29-28-21)14-18-5-3-6-19(13-18)20-7-4-11-26-15-20/h3-9,11,13,15,17H,10,12,14,16H2,1-2H3,(H,27,33)(H,29,31)/t25-/m1/s1.

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

(3S)-1-(6-oxo-1H-pyridazine-3-carbonyl)-N-propan-2-yl-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-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)-1-(6-oxo-1H-pyridazine-3-carbonyl)-N-propan-2-yl-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92579898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).