N-[1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide

C25H33F3N6O3S — CID 139413315

About N-[1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide

N-[1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide (PubChem CID 139413315) has the molecular formula C25H33F3N6O3S and a molecular weight of 554.64 g/mol. Its IUPAC name is N-[1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide
• PubChem CID: 139413315
• Molecular Formula: C25H33F3N6O3S
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.23
• IUPAC Name: N-[1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(C(F)(F)F)cc3N3CCCC3)CC2)n1
• InChI: InChI=1S/C25H33F3N6O3S/c1-38(36,37)30-22-7-14-34(29-22)23(35)32-15-9-24(10-16-32)8-4-13-33(24)18-19-5-6-20(25(26,27)28)17-21(19)31-11-2-3-12-31/h5-7,14,17H,2-4,8-13,15-16,18H2,1H3,(H,29,30)
• InChIKey: BJKMMKIOLWMLAR-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 90.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide?

The IUPAC name of N-[1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide (CID 139413315) is N-[1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide.

What is the SMILES notation for N-[1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide?

The canonical SMILES for N-[1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide is CS(=O)(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(C(F)(F)F)cc3N3CCCC3)CC2)n1.

What is the InChIKey of N-[1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide?

The InChIKey is BJKMMKIOLWMLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N6O3S/c1-38(36,37)30-22-7-14-34(29-22)23(35)32-15-9-24(10-16-32)8-4-13-33(24)18-19-5-6-20(25(26,27)28)17-21(19)31-11-2-3-12-31/h5-7,14,17H,2-4,8-13,15-16,18H2,1H3,(H,29,30).

What are the key properties of N-[1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide?

N-[1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide has a molecular weight of 554.64 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide is sourced from PubChem (CID 139413315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).