1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide

C26H32FN5O4 — CID 58124651

About 1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide

1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide (PubChem CID 58124651) has the molecular formula C26H32FN5O4 and a molecular weight of 497.57 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
• PubChem CID: 58124651
• Molecular Formula: C26H32FN5O4
• Molecular Weight: 497.57 g/mol
• Exact Mass: 497.24
• IUPAC Name: 1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)NCC(=O)NCCCO
• InChI: InChI=1S/C26H32FN5O4/c1-26(2,3)23(25(36)29-15-21(34)28-13-6-14-33)30-24(35)22-19-7-4-5-8-20(19)32(31-22)16-17-9-11-18(27)12-10-17/h4-5,7-12,23,33H,6,13-16H2,1-3H3,(H,28,34)(H,29,36)(H,30,35)/t23-/m1/s1
• InChIKey: BKBRLKQKPRNZBC-HSZRJFAPSA-N
• XLogP: 1.98
• TPSA: 125.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.57
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?

The IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide (CID 58124651) is 1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide.

What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?

The canonical SMILES for 1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide is CC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)NCC(=O)NCCCO.

What is the InChIKey of 1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?

The InChIKey is BKBRLKQKPRNZBC-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H32FN5O4/c1-26(2,3)23(25(36)29-15-21(34)28-13-6-14-33)30-24(35)22-19-7-4-5-8-20(19)32(31-22)16-17-9-11-18(27)12-10-17/h4-5,7-12,23,33H,6,13-16H2,1-3H3,(H,28,34)(H,29,36)(H,30,35)/t23-/m1/s1.

What are the key properties of 1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?

1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide has a molecular weight of 497.57 g/mol, XLogP of 1.98, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide is sourced from PubChem (CID 58124651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).