[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(methylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone

C23H23F3N6O — CID 118880157

IUPAC[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(methylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone
SMILESC=C(NC)c1ccc2nnc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)n2c1
InChIInChI=1S/C23H23F3N6O/c1-14(27-2)15-7-8-20-28-29-21(32(20)13-15)22(33)31-11-16-9-30(10-17(16)12-31)19-6-4-3-5-18(19)23(24,25)26/h3-8,13,16-17,27H,1,9-12H2,2H3/t16-,17+
InChIKeyLZXHLFZDAYGJIM-CALCHBBNSA-N
MW456.47 g/mol
LogP3.15
Rot. Bonds4

About [(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(methylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone

[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(methylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone (PubChem CID 118880157) has the molecular formula C23H23F3N6O and a molecular weight of 456.47 g/mol. Its IUPAC name is [(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(methylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone.

Molecular Properties

Compound Name[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(methylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone
PubChem CID118880157
Molecular FormulaC23H23F3N6O
Molecular Weight456.47 g/mol
Exact Mass456.19
IUPAC Name[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(methylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone
SMILESC=C(NC)c1ccc2nnc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)n2c1
InChIInChI=1S/C23H23F3N6O/c1-14(27-2)15-7-8-20-28-29-21(32(20)13-15)22(33)31-11-16-9-30(10-17(16)12-31)19-6-4-3-5-18(19)23(24,25)26/h3-8,13,16-17,27H,1,9-12H2,2H3/t16-,17+
InChIKeyLZXHLFZDAYGJIM-CALCHBBNSA-N
XLogP3.15
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(methylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(methylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone?
The IUPAC name of [(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(methylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone (CID 118880157) is [(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(methylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone.
What is the SMILES notation for [(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(methylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone?
The canonical SMILES for [(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(methylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone is C=C(NC)c1ccc2nnc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)n2c1.
What is the InChIKey of [(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(methylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone?
The InChIKey is LZXHLFZDAYGJIM-CALCHBBNSA-N. The full InChI is InChI=1S/C23H23F3N6O/c1-14(27-2)15-7-8-20-28-29-21(32(20)13-15)22(33)31-11-16-9-30(10-17(16)12-31)19-6-4-3-5-18(19)23(24,25)26/h3-8,13,16-17,27H,1,9-12H2,2H3/t16-,17+.
What are the key properties of [(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(methylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone?
[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(methylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone has a molecular weight of 456.47 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(methylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone is sourced from PubChem (CID 118880157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).