4-[3-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]-2-methylbutanoic acid

C27H37F3N6O5S — CID 162617549

About 4-[3-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]-2-methylbutanoic acid

4-[3-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]-2-methylbutanoic acid (PubChem CID 162617549) has the molecular formula C27H37F3N6O5S and a molecular weight of 614.69 g/mol. Its IUPAC name is 4-[3-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]-2-methylbutanoic acid.

Molecular Properties

• Compound Name: 4-[3-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]-2-methylbutanoic acid
• PubChem CID: 162617549
• Molecular Formula: C27H37F3N6O5S
• Molecular Weight: 614.69 g/mol
• Exact Mass: 614.25
• IUPAC Name: 4-[3-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]-2-methylbutanoic acid
• SMILES: CC(CCN(C)c1cc(CN2CCCC23CCN(C(=O)n2ccc(NS(C)(=O)=O)n2)CC3)cc(C(F)(F)F)c1)C(=O)O
• InChI: InChI=1S/C27H37F3N6O5S/c1-19(24(37)38)5-11-33(2)22-16-20(15-21(17-22)27(28,29)30)18-35-10-4-7-26(35)8-13-34(14-9-26)25(39)36-12-6-23(31-36)32-42(3,40)41/h6,12,15-17,19H,4-5,7-11,13-14,18H2,1-3H3,(H,31,32)(H,37,38)
• InChIKey: SKCWSFVYHXREEC-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 128.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.69
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]-2-methylbutanoic acid?

The IUPAC name of 4-[3-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]-2-methylbutanoic acid (CID 162617549) is 4-[3-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]-2-methylbutanoic acid.

What is the SMILES notation for 4-[3-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]-2-methylbutanoic acid?

The canonical SMILES for 4-[3-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]-2-methylbutanoic acid is CC(CCN(C)c1cc(CN2CCCC23CCN(C(=O)n2ccc(NS(C)(=O)=O)n2)CC3)cc(C(F)(F)F)c1)C(=O)O.

What is the InChIKey of 4-[3-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]-2-methylbutanoic acid?

The InChIKey is SKCWSFVYHXREEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F3N6O5S/c1-19(24(37)38)5-11-33(2)22-16-20(15-21(17-22)27(28,29)30)18-35-10-4-7-26(35)8-13-34(14-9-26)25(39)36-12-6-23(31-36)32-42(3,40)41/h6,12,15-17,19H,4-5,7-11,13-14,18H2,1-3H3,(H,31,32)(H,37,38).

What are the key properties of 4-[3-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]-2-methylbutanoic acid?

4-[3-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]-2-methylbutanoic acid has a molecular weight of 614.69 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]-2-methylbutanoic acid is sourced from PubChem (CID 162617549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).