N-[1-[4-[[2-(2-acetyl-2,7-diazaspiro[3.5]nonan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

C26H34F3N7O4S — CID 139413231

About N-[1-[4-[[2-(2-acetyl-2,7-diazaspiro[3.5]nonan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

N-[1-[4-[[2-(2-acetyl-2,7-diazaspiro[3.5]nonan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (PubChem CID 139413231) has the molecular formula C26H34F3N7O4S and a molecular weight of 597.66 g/mol. Its IUPAC name is N-[1-[4-[[2-(2-acetyl-2,7-diazaspiro[3.5]nonan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[1-[4-[[2-(2-acetyl-2,7-diazaspiro[3.5]nonan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
• PubChem CID: 139413231
• Molecular Formula: C26H34F3N7O4S
• Molecular Weight: 597.66 g/mol
• Exact Mass: 597.23
• IUPAC Name: N-[1-[4-[[2-(2-acetyl-2,7-diazaspiro[3.5]nonan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
• SMILES: CC(=O)N1CC2(CCN(c3cc(C(F)(F)F)ccc3CN3CCN(C(=O)n4ccc(NS(C)(=O)=O)n4)CC3)CC2)C1
• InChI: InChI=1S/C26H34F3N7O4S/c1-19(37)35-17-25(18-35)6-9-33(10-7-25)22-15-21(26(27,28)29)4-3-20(22)16-32-11-13-34(14-12-32)24(38)36-8-5-23(30-36)31-41(2,39)40/h3-5,8,15H,6-7,9-14,16-18H2,1-2H3,(H,30,31)
• InChIKey: RUJRYLLYGRTZPP-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 111.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.66
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[2-(2-acetyl-2,7-diazaspiro[3.5]nonan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?

The IUPAC name of N-[1-[4-[[2-(2-acetyl-2,7-diazaspiro[3.5]nonan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (CID 139413231) is N-[1-[4-[[2-(2-acetyl-2,7-diazaspiro[3.5]nonan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.

What is the SMILES notation for N-[1-[4-[[2-(2-acetyl-2,7-diazaspiro[3.5]nonan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?

The canonical SMILES for N-[1-[4-[[2-(2-acetyl-2,7-diazaspiro[3.5]nonan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is CC(=O)N1CC2(CCN(c3cc(C(F)(F)F)ccc3CN3CCN(C(=O)n4ccc(NS(C)(=O)=O)n4)CC3)CC2)C1.

What is the InChIKey of N-[1-[4-[[2-(2-acetyl-2,7-diazaspiro[3.5]nonan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?

The InChIKey is RUJRYLLYGRTZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N7O4S/c1-19(37)35-17-25(18-35)6-9-33(10-7-25)22-15-21(26(27,28)29)4-3-20(22)16-32-11-13-34(14-12-32)24(38)36-8-5-23(30-36)31-41(2,39)40/h3-5,8,15H,6-7,9-14,16-18H2,1-2H3,(H,30,31).

What are the key properties of N-[1-[4-[[2-(2-acetyl-2,7-diazaspiro[3.5]nonan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?

N-[1-[4-[[2-(2-acetyl-2,7-diazaspiro[3.5]nonan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide has a molecular weight of 597.66 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[2-(2-acetyl-2,7-diazaspiro[3.5]nonan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is sourced from PubChem (CID 139413231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).