4-[(2-chloro-5-fluorophenyl)methyl]-1-(dimethylsulfamoyl)-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carboxylic acid

C23H31ClFN5O6S — CID 146031238

About 4-[(2-chloro-5-fluorophenyl)methyl]-1-(dimethylsulfamoyl)-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carboxylic acid

4-[(2-chloro-5-fluorophenyl)methyl]-1-(dimethylsulfamoyl)-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carboxylic acid (PubChem CID 146031238) has the molecular formula C23H31ClFN5O6S and a molecular weight of 560.05 g/mol. Its IUPAC name is 4-[(2-chloro-5-fluorophenyl)methyl]-1-(dimethylsulfamoyl)-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(2-chloro-5-fluorophenyl)methyl]-1-(dimethylsulfamoyl)-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carboxylic acid
• PubChem CID: 146031238
• Molecular Formula: C23H31ClFN5O6S
• Molecular Weight: 560.05 g/mol
• Exact Mass: 559.17
• IUPAC Name: 4-[(2-chloro-5-fluorophenyl)methyl]-1-(dimethylsulfamoyl)-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carboxylic acid
• SMILES: CN(C)S(=O)(=O)n1nc(C(=O)O)c(Cc2cc(F)ccc2Cl)c1N1CCC[C@H](NC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C23H31ClFN5O6S/c1-23(2,3)36-22(33)26-16-7-6-10-29(13-16)20-17(12-14-11-15(25)8-9-18(14)24)19(21(31)32)27-30(20)37(34,35)28(4)5/h8-9,11,16H,6-7,10,12-13H2,1-5H3,(H,26,33)(H,31,32)/t16-/m0/s1
• InChIKey: MOIWLVWRIDENDK-INIZCTEOSA-N
• XLogP: 3.11
• TPSA: 134.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.05
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-fluorophenyl)methyl]-1-(dimethylsulfamoyl)-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carboxylic acid?

The IUPAC name of 4-[(2-chloro-5-fluorophenyl)methyl]-1-(dimethylsulfamoyl)-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carboxylic acid (CID 146031238) is 4-[(2-chloro-5-fluorophenyl)methyl]-1-(dimethylsulfamoyl)-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carboxylic acid.

What is the SMILES notation for 4-[(2-chloro-5-fluorophenyl)methyl]-1-(dimethylsulfamoyl)-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carboxylic acid?

The canonical SMILES for 4-[(2-chloro-5-fluorophenyl)methyl]-1-(dimethylsulfamoyl)-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carboxylic acid is CN(C)S(=O)(=O)n1nc(C(=O)O)c(Cc2cc(F)ccc2Cl)c1N1CCC[C@H](NC(=O)OC(C)(C)C)C1.

What is the InChIKey of 4-[(2-chloro-5-fluorophenyl)methyl]-1-(dimethylsulfamoyl)-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carboxylic acid?

The InChIKey is MOIWLVWRIDENDK-INIZCTEOSA-N. The full InChI is InChI=1S/C23H31ClFN5O6S/c1-23(2,3)36-22(33)26-16-7-6-10-29(13-16)20-17(12-14-11-15(25)8-9-18(14)24)19(21(31)32)27-30(20)37(34,35)28(4)5/h8-9,11,16H,6-7,10,12-13H2,1-5H3,(H,26,33)(H,31,32)/t16-/m0/s1.

What are the key properties of 4-[(2-chloro-5-fluorophenyl)methyl]-1-(dimethylsulfamoyl)-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carboxylic acid?

4-[(2-chloro-5-fluorophenyl)methyl]-1-(dimethylsulfamoyl)-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carboxylic acid has a molecular weight of 560.05 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-chloro-5-fluorophenyl)methyl]-1-(dimethylsulfamoyl)-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 146031238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).