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

C23H22F3N5O2 — CID 86303668

IUPAC3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCNC(=O)c1ccc2nnc(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)n2c1
InChIInChI=1S/C23H22F3N5O2/c1-27-21(32)13-6-7-19-28-29-20(31(19)12-13)22(33)30-10-15-8-14(9-16(15)11-30)17-4-2-3-5-18(17)23(24,25)26/h2-7,12,14-16H,8-11H2,1H3,(H,27,32)/t14?,15-,16+
InChIKeyDMSUHPVBGSUHEY-MQVJKMGUSA-N
MW457.46 g/mol
LogP3.37
Rot. Bonds3

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

3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 86303668) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is 3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
PubChem CID86303668
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC Name3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCNC(=O)c1ccc2nnc(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)n2c1
InChIInChI=1S/C23H22F3N5O2/c1-27-21(32)13-6-7-19-28-29-20(31(19)12-13)22(33)30-10-15-8-14(9-16(15)11-30)17-4-2-3-5-18(17)23(24,25)26/h2-7,12,14-16H,8-11H2,1H3,(H,27,32)/t14?,15-,16+
InChIKeyDMSUHPVBGSUHEY-MQVJKMGUSA-N
XLogP3.37
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The IUPAC name of 3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 86303668) is 3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.
What is the SMILES notation for 3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The canonical SMILES for 3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is CNC(=O)c1ccc2nnc(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)n2c1.
What is the InChIKey of 3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The InChIKey is DMSUHPVBGSUHEY-MQVJKMGUSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-27-21(32)13-6-7-19-28-29-20(31(19)12-13)22(33)30-10-15-8-14(9-16(15)11-30)17-4-2-3-5-18(17)23(24,25)26/h2-7,12,14-16H,8-11H2,1H3,(H,27,32)/t14?,15-,16+.
What are the key properties of 3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 457.46 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 86303668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).