3-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile

C22H18F3N5O — CID 123503004

IUPAC3-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
SMILESN#Cc1ccc2nnc(C(=O)N3CC4CC(c5ccccc5C(F)(F)F)CC4C3)n2c1
InChIInChI=1S/C22H18F3N5O/c23-22(24,25)18-4-2-1-3-17(18)14-7-15-11-29(12-16(15)8-14)21(31)20-28-27-19-6-5-13(9-26)10-30(19)20/h1-6,10,14-16H,7-8,11-12H2
InChIKeyQPYKDPGZDZWASC-UHFFFAOYSA-N
MW425.41 g/mol
LogP3.89
Rot. Bonds2

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

3-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile (PubChem CID 123503004) has the molecular formula C22H18F3N5O and a molecular weight of 425.41 g/mol. Its IUPAC name is 3-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile.

Molecular Properties

Compound Name3-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
PubChem CID123503004
Molecular FormulaC22H18F3N5O
Molecular Weight425.41 g/mol
Exact Mass425.15
IUPAC Name3-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
SMILESN#Cc1ccc2nnc(C(=O)N3CC4CC(c5ccccc5C(F)(F)F)CC4C3)n2c1
InChIInChI=1S/C22H18F3N5O/c23-22(24,25)18-4-2-1-3-17(18)14-7-15-11-29(12-16(15)8-14)21(31)20-28-27-19-6-5-13(9-26)10-30(19)20/h1-6,10,14-16H,7-8,11-12H2
InChIKeyQPYKDPGZDZWASC-UHFFFAOYSA-N
XLogP3.89
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile with MolForge

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Related Compounds

[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
CID 86303362
[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
CID 86303363
[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone
CID 86303515
3-[3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,1-dimethylurea
CID 86303671
3-[(3aS,6aR)-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-sulfonamide
CID 86303814
3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 86303815
(6-(Trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)(4-(2-(trifluoromethyl)phenyl)piperidin-1-yl)methanone
CID 117607570
3-(4-(3-Fluoro-2-(trifluoromethyl)phenyl)piperidine-1-carbonyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 118483320
3-(4-(5-Fluoro-2-(trifluoromethyl)phenyl)piperidine-1-carbonyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 118483422
3-(4-(2-Fluoro-6-(trifluoromethyl)phenyl)piperidine-1-carbonyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 118483444
3-(4-(4-Fluoro-2-(trifluoromethyl)phenyl)piperidine-1-carbonyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 118483473
(6-Fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)(4-(2-(trifluoromethyl)phenyl)piperidin-1-yl)methanone
CID 118872290

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
The IUPAC name of 3-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile (CID 123503004) is 3-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile.
What is the SMILES notation for 3-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
The canonical SMILES for 3-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile is N#Cc1ccc2nnc(C(=O)N3CC4CC(c5ccccc5C(F)(F)F)CC4C3)n2c1.
What is the InChIKey of 3-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
The InChIKey is QPYKDPGZDZWASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O/c23-22(24,25)18-4-2-1-3-17(18)14-7-15-11-29(12-16(15)8-14)21(31)20-28-27-19-6-5-13(9-26)10-30(19)20/h1-6,10,14-16H,7-8,11-12H2.
What are the key properties of 3-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
3-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile has a molecular weight of 425.41 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile is sourced from PubChem (CID 123503004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).