(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone

C21H18F4N4O — CID 123893369

IUPAC(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
SMILESO=C(c1nnc2ccc(F)cn12)N1CC2CC(c3ccccc3C(F)(F)F)CC2C1
InChIInChI=1S/C21H18F4N4O/c22-15-5-6-18-26-27-19(29(18)11-15)20(30)28-9-13-7-12(8-14(13)10-28)16-3-1-2-4-17(16)21(23,24)25/h1-6,11-14H,7-10H2
InChIKeyZCEIWUQKRKASFK-UHFFFAOYSA-N
MW418.39 g/mol
LogP4.15
Rot. Bonds2

About (6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone

(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone (PubChem CID 123893369) has the molecular formula C21H18F4N4O and a molecular weight of 418.39 g/mol. Its IUPAC name is (6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone.

Molecular Properties

Compound Name(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
PubChem CID123893369
Molecular FormulaC21H18F4N4O
Molecular Weight418.39 g/mol
Exact Mass418.14
IUPAC Name(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
SMILESO=C(c1nnc2ccc(F)cn12)N1CC2CC(c3ccccc3C(F)(F)F)CC2C1
InChIInChI=1S/C21H18F4N4O/c22-15-5-6-18-26-27-19(29(18)11-15)20(30)28-9-13-7-12(8-14(13)10-28)16-3-1-2-4-17(16)21(23,24)25/h1-6,11-14H,7-10H2
InChIKeyZCEIWUQKRKASFK-UHFFFAOYSA-N
XLogP4.15
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone with MolForge

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Related Compounds

[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
CID 86303514
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
[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3H-pyrrol-5-yl)methanone
CID 118684244
[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrazin-2-ylmethanone;ethane
CID 153400718
(3-ethyl-2-pyridinyl)-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
CID 123432752
tert-butyl (3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 118674798
3-[4-[5-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 118483422
[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-yl)methanone
CID 86303358
[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-amino-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 176574299
[(3aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone
CID 130378121
[(3aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone
CID 176574235
[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(2-chloroethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone
CID 153359262

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone?
The IUPAC name of (6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone (CID 123893369) is (6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone.
What is the SMILES notation for (6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone?
The canonical SMILES for (6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone is O=C(c1nnc2ccc(F)cn12)N1CC2CC(c3ccccc3C(F)(F)F)CC2C1.
What is the InChIKey of (6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone?
The InChIKey is ZCEIWUQKRKASFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O/c22-15-5-6-18-26-27-19(29(18)11-15)20(30)28-9-13-7-12(8-14(13)10-28)16-3-1-2-4-17(16)21(23,24)25/h1-6,11-14H,7-10H2.
What are the key properties of (6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone?
(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone has a molecular weight of 418.39 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone is sourced from PubChem (CID 123893369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).