[(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

C20H19F3N6O — CID 176574299

IUPAC[(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
SMILESNc1cnc2nc(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)nn2c1
InChIInChI=1S/C20H19F3N6O/c21-20(22,23)16-4-2-1-3-15(16)11-5-12-8-28(9-13(12)6-11)18(30)17-26-19-25-7-14(24)10-29(19)27-17/h1-4,7,10-13H,5-6,8-9,24H2/t11?,12-,13+
InChIKeyNQNGPPCCMYQRDG-YHWZYXNKSA-N
MW416.41 g/mol
LogP2.99
Rot. Bonds2

About [(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

[(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 (PubChem CID 176574299) has the molecular formula C20H19F3N6O and a molecular weight of 416.41 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID176574299
Molecular FormulaC20H19F3N6O
Molecular Weight416.41 g/mol
Exact Mass416.16
IUPAC Name[(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
SMILESNc1cnc2nc(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)nn2c1
InChIInChI=1S/C20H19F3N6O/c21-20(22,23)16-4-2-1-3-15(16)11-5-12-8-28(9-13(12)6-11)18(30)17-26-19-25-7-14(24)10-29(19)27-17/h1-4,7,10-13H,5-6,8-9,24H2/t11?,12-,13+
InChIKeyNQNGPPCCMYQRDG-YHWZYXNKSA-N
XLogP2.99
TPSA89.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[(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
2-[2-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethyl acetate
CID 153359266
[(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
(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
[(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
tert-butyl (3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 118674798
[(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
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
(3aS,6aR)-N-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 176574237

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Nc1cnc2nc(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)nn2c1.
What is the InChIKey of [(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?
The InChIKey is NQNGPPCCMYQRDG-YHWZYXNKSA-N. The full InChI is InChI=1S/C20H19F3N6O/c21-20(22,23)16-4-2-1-3-15(16)11-5-12-8-28(9-13(12)6-11)18(30)17-26-19-25-7-14(24)10-29(19)27-17/h1-4,7,10-13H,5-6,8-9,24H2/t11?,12-,13+.
What are the key properties of [(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?
[(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 has a molecular weight of 416.41 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 176574299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).