N-[1-[(3aS,6aR)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]methanesulfonamide

C21H25ClF3N5O3S — CID 146518223

IUPACN-[1-[(3aS,6aR)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESCN(Cc1cc(Cl)ccc1C(F)(F)F)C1C[C@@H]2CN(C(=O)n3ccc(NS(C)(=O)=O)n3)C[C@@H]2C1
InChIInChI=1S/C21H25ClF3N5O3S/c1-28(10-15-7-16(22)3-4-18(15)21(23,24)25)17-8-13-11-29(12-14(13)9-17)20(31)30-6-5-19(26-30)27-34(2,32)33/h3-7,13-14,17H,8-12H2,1-2H3,(H,26,27)/t13-,14+,17?
InChIKeyJGNAADQDXXLXPI-VMZNBEPHSA-N
MW519.98 g/mol
LogP3.74
Rot. Bonds5

About N-[1-[(3aS,6aR)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]methanesulfonamide

N-[1-[(3aS,6aR)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]methanesulfonamide (PubChem CID 146518223) has the molecular formula C21H25ClF3N5O3S and a molecular weight of 519.98 g/mol. Its IUPAC name is N-[1-[(3aS,6aR)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[(3aS,6aR)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]methanesulfonamide
PubChem CID146518223
Molecular FormulaC21H25ClF3N5O3S
Molecular Weight519.98 g/mol
Exact Mass519.13
IUPAC NameN-[1-[(3aS,6aR)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESCN(Cc1cc(Cl)ccc1C(F)(F)F)C1C[C@@H]2CN(C(=O)n3ccc(NS(C)(=O)=O)n3)C[C@@H]2C1
InChIInChI=1S/C21H25ClF3N5O3S/c1-28(10-15-7-16(22)3-4-18(15)21(23,24)25)17-8-13-11-29(12-14(13)9-17)20(31)30-6-5-19(26-30)27-34(2,32)33/h3-7,13-14,17H,8-12H2,1-2H3,(H,26,27)/t13-,14+,17?
InChIKeyJGNAADQDXXLXPI-VMZNBEPHSA-N
XLogP3.74
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.98
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[(3aS,6aR)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]methanesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

US10323038, Example 275
CID 135375634
US10323038, Example 293
CID 135375789
US10323038, Example 161
CID 138716621
US11149037, Example 184
CID 146459040
US10323038, Example 8
CID 135375698
US10323038, Example 7
CID 135375909
N-[1-[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]methanesulfonamide
CID 135375518
N-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-4-yl]methanesulfonamide
CID 135375678
N-[1-[(3aS,6aR)-5-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]methanesulfonamide
CID 138716563
N-[1-[(3aR,6aS)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]methanesulfonamide
CID 138716766
N-[1-[(3aR)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]methanesulfonamide
CID 138717170
N-[1-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139413304

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3aS,6aR)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[(3aS,6aR)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]methanesulfonamide (CID 146518223) is N-[1-[(3aS,6aR)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[(3aS,6aR)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[(3aS,6aR)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]methanesulfonamide is CN(Cc1cc(Cl)ccc1C(F)(F)F)C1C[C@@H]2CN(C(=O)n3ccc(NS(C)(=O)=O)n3)C[C@@H]2C1.
What is the InChIKey of N-[1-[(3aS,6aR)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]methanesulfonamide?
The InChIKey is JGNAADQDXXLXPI-VMZNBEPHSA-N. The full InChI is InChI=1S/C21H25ClF3N5O3S/c1-28(10-15-7-16(22)3-4-18(15)21(23,24)25)17-8-13-11-29(12-14(13)9-17)20(31)30-6-5-19(26-30)27-34(2,32)33/h3-7,13-14,17H,8-12H2,1-2H3,(H,26,27)/t13-,14+,17?.
What are the key properties of N-[1-[(3aS,6aR)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]methanesulfonamide?
N-[1-[(3aS,6aR)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]methanesulfonamide has a molecular weight of 519.98 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3aS,6aR)-5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]methanesulfonamide is sourced from PubChem (CID 146518223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).