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

C21H26F3N5O3S — CID 138716563

IUPACN-[1-[(3aR,6aS)-5-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]methanesulfonamide
SMILESCN(Cc1ccccc1C(F)(F)F)C1C[C@@H]2CN(C(=O)n3cc(NS(C)(=O)=O)cn3)C[C@@H]2C1
InChIInChI=1S/C21H26F3N5O3S/c1-27(10-14-5-3-4-6-19(14)21(22,23)24)18-7-15-11-28(12-16(15)8-18)20(30)29-13-17(9-25-29)26-33(2,31)32/h3-6,9,13,15-16,18,26H,7-8,10-12H2,1-2H3/t15-,16+,18?
InChIKeyAGOLHURLILSKJP-BYICEURKSA-N
MW485.53 g/mol
LogP3.08
Rot. Bonds5

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

N-[1-[(3aR,6aS)-5-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]methanesulfonamide (PubChem CID 138716563) has the molecular formula C21H26F3N5O3S and a molecular weight of 485.53 g/mol. Its IUPAC name is N-[1-[(3aR,6aS)-5-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[(3aR,6aS)-5-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]methanesulfonamide
PubChem CID138716563
Molecular FormulaC21H26F3N5O3S
Molecular Weight485.53 g/mol
Exact Mass485.17
IUPAC NameN-[1-[(3aR,6aS)-5-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]methanesulfonamide
SMILESCN(Cc1ccccc1C(F)(F)F)C1C[C@@H]2CN(C(=O)n3cc(NS(C)(=O)=O)cn3)C[C@@H]2C1
InChIInChI=1S/C21H26F3N5O3S/c1-27(10-14-5-3-4-6-19(14)21(22,23)24)18-7-15-11-28(12-16(15)8-18)20(30)29-13-17(9-25-29)26-33(2,31)32/h3-6,9,13,15-16,18,26H,7-8,10-12H2,1-2H3/t15-,16+,18?
InChIKeyAGOLHURLILSKJP-BYICEURKSA-N
XLogP3.08
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

US10323038, Example 14
CID 135375500
US10323038, Example 279
CID 135375595
US10323038, Example 275
CID 135375634
US10323038, Example 58
CID 135375662
US10323038, Example 117
CID 135375842
US10323038, Example 292
CID 135375873
US10323038, Example 96
CID 135375896
US10323038, Example 161
CID 138716621
US11149037, Example 51
CID 146518223
US10323038, Example 94
CID 135375599
US10323038, Example 8
CID 135375698
US10323038, Example 7
CID 135375909

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3aR,6aS)-5-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[(3aR,6aS)-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) is N-[1-[(3aR,6aS)-5-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[(3aR,6aS)-5-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[(3aR,6aS)-5-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]methanesulfonamide is CN(Cc1ccccc1C(F)(F)F)C1C[C@@H]2CN(C(=O)n3cc(NS(C)(=O)=O)cn3)C[C@@H]2C1.
What is the InChIKey of N-[1-[(3aR,6aS)-5-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]methanesulfonamide?
The InChIKey is AGOLHURLILSKJP-BYICEURKSA-N. The full InChI is InChI=1S/C21H26F3N5O3S/c1-27(10-14-5-3-4-6-19(14)21(22,23)24)18-7-15-11-28(12-16(15)8-18)20(30)29-13-17(9-25-29)26-33(2,31)32/h3-6,9,13,15-16,18,26H,7-8,10-12H2,1-2H3/t15-,16+,18?.
What are the key properties of N-[1-[(3aR,6aS)-5-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]methanesulfonamide?
N-[1-[(3aR,6aS)-5-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]methanesulfonamide has a molecular weight of 485.53 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3aR,6aS)-5-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]methanesulfonamide is sourced from PubChem (CID 138716563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).