N-[1-[4-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide

C25H32F3N7O4S — CID 135332127

IUPACN-[1-[4-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCC4(C3)CN(S(C)(=O)=O)C4)CC2)n1
InChIInChI=1S/C25H32F3N7O4S/c1-18(36)29-22-5-7-35(30-22)23(37)32-11-9-31(10-12-32)14-19-3-4-20(25(26,27)28)13-21(19)33-8-6-24(15-33)16-34(17-24)40(2,38)39/h3-5,7,13H,6,8-12,14-17H2,1-2H3,(H,29,30,36)
InChIKeyPVOMJBDOQFGMML-UHFFFAOYSA-N
MW583.64 g/mol
LogP2.12
Rot. Bonds5

About N-[1-[4-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide

N-[1-[4-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide (PubChem CID 135332127) has the molecular formula C25H32F3N7O4S and a molecular weight of 583.64 g/mol. Its IUPAC name is N-[1-[4-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
PubChem CID135332127
Molecular FormulaC25H32F3N7O4S
Molecular Weight583.64 g/mol
Exact Mass583.22
IUPAC NameN-[1-[4-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCC4(C3)CN(S(C)(=O)=O)C4)CC2)n1
InChIInChI=1S/C25H32F3N7O4S/c1-18(36)29-22-5-7-35(30-22)23(37)32-11-9-31(10-12-32)14-19-3-4-20(25(26,27)28)13-21(19)33-8-6-24(15-33)16-34(17-24)40(2,38)39/h3-5,7,13H,6,8-12,14-17H2,1-2H3,(H,29,30,36)
InChIKeyPVOMJBDOQFGMML-UHFFFAOYSA-N
XLogP2.12
TPSA111.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.64
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[1-[4-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The IUPAC name of N-[1-[4-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide (CID 135332127) is N-[1-[4-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for N-[1-[4-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The canonical SMILES for N-[1-[4-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide is CC(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCC4(C3)CN(S(C)(=O)=O)C4)CC2)n1.
What is the InChIKey of N-[1-[4-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The InChIKey is PVOMJBDOQFGMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N7O4S/c1-18(36)29-22-5-7-35(30-22)23(37)32-11-9-31(10-12-32)14-19-3-4-20(25(26,27)28)13-21(19)33-8-6-24(15-33)16-34(17-24)40(2,38)39/h3-5,7,13H,6,8-12,14-17H2,1-2H3,(H,29,30,36).
What are the key properties of N-[1-[4-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
N-[1-[4-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide has a molecular weight of 583.64 g/mol, XLogP of 2.12, 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-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 135332127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).