5-fluoro-N-(3-methylbutyl)-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxamide

C33H44FN7O3S — CID 162435354

About 5-fluoro-N-(3-methylbutyl)-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxamide

5-fluoro-N-(3-methylbutyl)-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxamide (PubChem CID 162435354) has the molecular formula C33H44FN7O3S and a molecular weight of 637.83 g/mol. Its IUPAC name is 5-fluoro-N-(3-methylbutyl)-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-fluoro-N-(3-methylbutyl)-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxamide
• PubChem CID: 162435354
• Molecular Formula: C33H44FN7O3S
• Molecular Weight: 637.83 g/mol
• Exact Mass: 637.32
• IUPAC Name: 5-fluoro-N-(3-methylbutyl)-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxamide
• SMILES: CC(C)CCNC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(C(C)C)cc3)CC2)nn1
• InChI: InChI=1S/C33H44FN7O3S/c1-22(2)11-14-35-33(42)32-31(28-19-26(34)7-10-29(28)37-32)30-21-41(39-38-30)20-24-12-16-40(17-13-24)18-15-36-45(43,44)27-8-5-25(6-9-27)23(3)4/h5-10,19,21-24,36-37H,11-18,20H2,1-4H3,(H,35,42)
• InChIKey: VVGYBIYZPBVEFN-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 125.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.83
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(3-methylbutyl)-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxamide?

The IUPAC name of 5-fluoro-N-(3-methylbutyl)-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxamide (CID 162435354) is 5-fluoro-N-(3-methylbutyl)-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for 5-fluoro-N-(3-methylbutyl)-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxamide?

The canonical SMILES for 5-fluoro-N-(3-methylbutyl)-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxamide is CC(C)CCNC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(C(C)C)cc3)CC2)nn1.

What is the InChIKey of 5-fluoro-N-(3-methylbutyl)-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxamide?

The InChIKey is VVGYBIYZPBVEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44FN7O3S/c1-22(2)11-14-35-33(42)32-31(28-19-26(34)7-10-29(28)37-32)30-21-41(39-38-30)20-24-12-16-40(17-13-24)18-15-36-45(43,44)27-8-5-25(6-9-27)23(3)4/h5-10,19,21-24,36-37H,11-18,20H2,1-4H3,(H,35,42).

What are the key properties of 5-fluoro-N-(3-methylbutyl)-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxamide?

5-fluoro-N-(3-methylbutyl)-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxamide has a molecular weight of 637.83 g/mol, XLogP of 5.16, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-(3-methylbutyl)-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 162435354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).