3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide

C21H21F3N6O3S — CID 86296634

IUPAC3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
SMILESCNS(=O)(=O)c1ccc2nnc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)n2c1
InChIInChI=1S/C21H21F3N6O3S/c1-25-34(32,33)15-6-7-18-26-27-19(30(18)12-15)20(31)29-10-13-8-28(9-14(13)11-29)17-5-3-2-4-16(17)21(22,23)24/h2-7,12-14,25H,8-11H2,1H3/t13-,14+
InChIKeyTWXMBLWDCAMXAM-OKILXGFUSA-N
MW494.50 g/mol
LogP1.86
Rot. Bonds4

About 3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide

3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide (PubChem CID 86296634) has the molecular formula C21H21F3N6O3S and a molecular weight of 494.50 g/mol. Its IUPAC name is 3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide.

Molecular Properties

Compound Name3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
PubChem CID86296634
Molecular FormulaC21H21F3N6O3S
Molecular Weight494.50 g/mol
Exact Mass494.13
IUPAC Name3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
SMILESCNS(=O)(=O)c1ccc2nnc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)n2c1
InChIInChI=1S/C21H21F3N6O3S/c1-25-34(32,33)15-6-7-18-26-27-19(30(18)12-15)20(31)29-10-13-8-28(9-14(13)11-29)17-5-3-2-4-16(17)21(22,23)24/h2-7,12-14,25H,8-11H2,1H3/t13-,14+
InChIKeyTWXMBLWDCAMXAM-OKILXGFUSA-N
XLogP1.86
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The IUPAC name of 3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide (CID 86296634) is 3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide.
What is the SMILES notation for 3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The canonical SMILES for 3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide is CNS(=O)(=O)c1ccc2nnc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)n2c1.
What is the InChIKey of 3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The InChIKey is TWXMBLWDCAMXAM-OKILXGFUSA-N. The full InChI is InChI=1S/C21H21F3N6O3S/c1-25-34(32,33)15-6-7-18-26-27-19(30(18)12-15)20(31)29-10-13-8-28(9-14(13)11-29)17-5-3-2-4-16(17)21(22,23)24/h2-7,12-14,25H,8-11H2,1H3/t13-,14+.
What are the key properties of 3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide has a molecular weight of 494.50 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide is sourced from PubChem (CID 86296634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).