3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(dimethylsulfamoyl)piperidin-4-yl]-4-fluoropyrazole-1-carbonyl]benzoic acid

C27H32FN7O5S — CID 146461052

About 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(dimethylsulfamoyl)piperidin-4-yl]-4-fluoropyrazole-1-carbonyl]benzoic acid

3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(dimethylsulfamoyl)piperidin-4-yl]-4-fluoropyrazole-1-carbonyl]benzoic acid (PubChem CID 146461052) has the molecular formula C27H32FN7O5S and a molecular weight of 585.66 g/mol. Its IUPAC name is 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(dimethylsulfamoyl)piperidin-4-yl]-4-fluoropyrazole-1-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(dimethylsulfamoyl)piperidin-4-yl]-4-fluoropyrazole-1-carbonyl]benzoic acid
• PubChem CID: 146461052
• Molecular Formula: C27H32FN7O5S
• Molecular Weight: 585.66 g/mol
• Exact Mass: 585.22
• IUPAC Name: 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(dimethylsulfamoyl)piperidin-4-yl]-4-fluoropyrazole-1-carbonyl]benzoic acid
• SMILES: [H]/N=C(\N)c1ccc(CN(C)c2c(F)c(C3CCN(S(=O)(=O)N(C)C)CC3)nn2C(=O)c2cccc(C(=O)O)c2)cc1
• InChI: InChI=1S/C27H32FN7O5S/c1-32(2)41(39,40)34-13-11-18(12-14-34)23-22(28)25(33(3)16-17-7-9-19(10-8-17)24(29)30)35(31-23)26(36)20-5-4-6-21(15-20)27(37)38/h4-10,15,18H,11-14,16H2,1-3H3,(H3,29,30)(H,37,38)
• InChIKey: STUPNWLHLGFWLF-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 165.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.66
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(dimethylsulfamoyl)piperidin-4-yl]-4-fluoropyrazole-1-carbonyl]benzoic acid?

The IUPAC name of 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(dimethylsulfamoyl)piperidin-4-yl]-4-fluoropyrazole-1-carbonyl]benzoic acid (CID 146461052) is 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(dimethylsulfamoyl)piperidin-4-yl]-4-fluoropyrazole-1-carbonyl]benzoic acid.

What is the SMILES notation for 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(dimethylsulfamoyl)piperidin-4-yl]-4-fluoropyrazole-1-carbonyl]benzoic acid?

The canonical SMILES for 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(dimethylsulfamoyl)piperidin-4-yl]-4-fluoropyrazole-1-carbonyl]benzoic acid is [H]/N=C(\N)c1ccc(CN(C)c2c(F)c(C3CCN(S(=O)(=O)N(C)C)CC3)nn2C(=O)c2cccc(C(=O)O)c2)cc1.

What is the InChIKey of 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(dimethylsulfamoyl)piperidin-4-yl]-4-fluoropyrazole-1-carbonyl]benzoic acid?

The InChIKey is STUPNWLHLGFWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O5S/c1-32(2)41(39,40)34-13-11-18(12-14-34)23-22(28)25(33(3)16-17-7-9-19(10-8-17)24(29)30)35(31-23)26(36)20-5-4-6-21(15-20)27(37)38/h4-10,15,18H,11-14,16H2,1-3H3,(H3,29,30)(H,37,38).

What are the key properties of 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(dimethylsulfamoyl)piperidin-4-yl]-4-fluoropyrazole-1-carbonyl]benzoic acid?

3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(dimethylsulfamoyl)piperidin-4-yl]-4-fluoropyrazole-1-carbonyl]benzoic acid has a molecular weight of 585.66 g/mol, XLogP of 2.32, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(dimethylsulfamoyl)piperidin-4-yl]-4-fluoropyrazole-1-carbonyl]benzoic acid is sourced from PubChem (CID 146461052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).