N-butyl-5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxamide

C33H39N9O3 — CID 58946499

About N-butyl-5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxamide

N-butyl-5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxamide (PubChem CID 58946499) has the molecular formula C33H39N9O3 and a molecular weight of 609.74 g/mol. Its IUPAC name is N-butyl-5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: N-butyl-5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxamide
• PubChem CID: 58946499
• Molecular Formula: C33H39N9O3
• Molecular Weight: 609.74 g/mol
• Exact Mass: 609.32
• IUPAC Name: N-butyl-5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxamide
• SMILES: CCCCNC(=O)c1n[nH]c2ccc(NC(=O)[C@@H]3CCN(CC(=O)N4CCN(c5ccc(-c6ncccn6)cc5)CC4)C3)cc12
• InChI: InChI=1S/C33H39N9O3/c1-2-3-12-36-33(45)30-27-20-25(7-10-28(27)38-39-30)37-32(44)24-11-15-40(21-24)22-29(43)42-18-16-41(17-19-42)26-8-5-23(6-9-26)31-34-13-4-14-35-31/h4-10,13-14,20,24H,2-3,11-12,15-19,21-22H2,1H3,(H,36,45)(H,37,44)(H,38,39)/t24-/m1/s1
• InChIKey: GPAQQIQZXMWSHS-XMMPIXPASA-N
• XLogP: 3.16
• TPSA: 139.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.74
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxamide?

The IUPAC name of N-butyl-5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxamide (CID 58946499) is N-butyl-5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxamide.

What is the SMILES notation for N-butyl-5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxamide?

The canonical SMILES for N-butyl-5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxamide is CCCCNC(=O)c1n[nH]c2ccc(NC(=O)[C@@H]3CCN(CC(=O)N4CCN(c5ccc(-c6ncccn6)cc5)CC4)C3)cc12.

What is the InChIKey of N-butyl-5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxamide?

The InChIKey is GPAQQIQZXMWSHS-XMMPIXPASA-N. The full InChI is InChI=1S/C33H39N9O3/c1-2-3-12-36-33(45)30-27-20-25(7-10-28(27)38-39-30)37-32(44)24-11-15-40(21-24)22-29(43)42-18-16-41(17-19-42)26-8-5-23(6-9-26)31-34-13-4-14-35-31/h4-10,13-14,20,24H,2-3,11-12,15-19,21-22H2,1H3,(H,36,45)(H,37,44)(H,38,39)/t24-/m1/s1.

What are the key properties of N-butyl-5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxamide?

N-butyl-5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxamide has a molecular weight of 609.74 g/mol, XLogP of 3.16, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxamide is sourced from PubChem (CID 58946499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).