N-[1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanesulfonamide

C23H29F3N6O3S — CID 135375595

IUPACN-[1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnn(C(=O)N2CC3CN(Cc4ccc(N5CCCC5)cc4C(F)(F)F)CC3C2)c1
InChIInChI=1S/C23H29F3N6O3S/c1-36(34,35)28-19-9-27-32(15-19)22(33)31-13-17-11-29(12-18(17)14-31)10-16-4-5-20(30-6-2-3-7-30)8-21(16)23(24,25)26/h4-5,8-9,15,17-18,28H,2-3,6-7,10-14H2,1H3
InChIKeyUJLYNNCQFRVDIH-UHFFFAOYSA-N
MW526.59 g/mol
LogP2.91
Rot. Bonds5

About N-[1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanesulfonamide

N-[1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanesulfonamide (PubChem CID 135375595) has the molecular formula C23H29F3N6O3S and a molecular weight of 526.59 g/mol. Its IUPAC name is N-[1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanesulfonamide
PubChem CID135375595
Molecular FormulaC23H29F3N6O3S
Molecular Weight526.59 g/mol
Exact Mass526.20
IUPAC NameN-[1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnn(C(=O)N2CC3CN(Cc4ccc(N5CCCC5)cc4C(F)(F)F)CC3C2)c1
InChIInChI=1S/C23H29F3N6O3S/c1-36(34,35)28-19-9-27-32(15-19)22(33)31-13-17-11-29(12-18(17)14-31)10-16-4-5-20(30-6-2-3-7-30)8-21(16)23(24,25)26/h4-5,8-9,15,17-18,28H,2-3,6-7,10-14H2,1H3
InChIKeyUJLYNNCQFRVDIH-UHFFFAOYSA-N
XLogP2.91
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze N-[1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanesulfonamide (CID 135375595) is N-[1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanesulfonamide is CS(=O)(=O)Nc1cnn(C(=O)N2CC3CN(Cc4ccc(N5CCCC5)cc4C(F)(F)F)CC3C2)c1.
What is the InChIKey of N-[1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanesulfonamide?
The InChIKey is UJLYNNCQFRVDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N6O3S/c1-36(34,35)28-19-9-27-32(15-19)22(33)31-13-17-11-29(12-18(17)14-31)10-16-4-5-20(30-6-2-3-7-30)8-21(16)23(24,25)26/h4-5,8-9,15,17-18,28H,2-3,6-7,10-14H2,1H3.
What are the key properties of N-[1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanesulfonamide?
N-[1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanesulfonamide has a molecular weight of 526.59 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanesulfonamide is sourced from PubChem (CID 135375595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).