4-[[1-(cyclohexylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]pyrazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid

C26H33Cl2F3N4O5S — CID 118544952

About 4-[[1-(cyclohexylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]pyrazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid

4-[[1-(cyclohexylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]pyrazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid (PubChem CID 118544952) has the molecular formula C26H33Cl2F3N4O5S and a molecular weight of 641.54 g/mol. Its IUPAC name is 4-[[1-(cyclohexylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]pyrazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 4-[[1-(cyclohexylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]pyrazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid
• PubChem CID: 118544952
• Molecular Formula: C26H33Cl2F3N4O5S
• Molecular Weight: 641.54 g/mol
• Exact Mass: 640.15
• IUPAC Name: 4-[[1-(cyclohexylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]pyrazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid
• SMILES: C[C@H](NS(=O)(=O)c1ccc(-c2cc(C(=O)NCCC(C)(C)C(=O)O)nn2CC2CCCCC2)c(Cl)c1Cl)C(F)(F)F
• InChI: InChI=1S/C26H33Cl2F3N4O5S/c1-15(26(29,30)31)34-41(39,40)20-10-9-17(21(27)22(20)28)19-13-18(23(36)32-12-11-25(2,3)24(37)38)33-35(19)14-16-7-5-4-6-8-16/h9-10,13,15-16,34H,4-8,11-12,14H2,1-3H3,(H,32,36)(H,37,38)/t15-/m0/s1
• InChIKey: IICMKIUIPCREGT-HNNXBMFYSA-N
• XLogP: 5.90
• TPSA: 130.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.54
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(cyclohexylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]pyrazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid?

The IUPAC name of 4-[[1-(cyclohexylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]pyrazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid (CID 118544952) is 4-[[1-(cyclohexylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]pyrazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid.

What is the SMILES notation for 4-[[1-(cyclohexylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]pyrazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid?

The canonical SMILES for 4-[[1-(cyclohexylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]pyrazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid is C[C@H](NS(=O)(=O)c1ccc(-c2cc(C(=O)NCCC(C)(C)C(=O)O)nn2CC2CCCCC2)c(Cl)c1Cl)C(F)(F)F.

What is the InChIKey of 4-[[1-(cyclohexylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]pyrazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid?

The InChIKey is IICMKIUIPCREGT-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H33Cl2F3N4O5S/c1-15(26(29,30)31)34-41(39,40)20-10-9-17(21(27)22(20)28)19-13-18(23(36)32-12-11-25(2,3)24(37)38)33-35(19)14-16-7-5-4-6-8-16/h9-10,13,15-16,34H,4-8,11-12,14H2,1-3H3,(H,32,36)(H,37,38)/t15-/m0/s1.

What are the key properties of 4-[[1-(cyclohexylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]pyrazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid?

4-[[1-(cyclohexylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]pyrazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid has a molecular weight of 641.54 g/mol, XLogP of 5.90, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(cyclohexylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]pyrazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 118544952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).