2-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol

C25H24F3N3O2 — CID 123273508

IUPAC2-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol
SMILESCn1c(O)c2c(c1O)C1CCCCN1C2C=Cc1ccc(-c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C25H24F3N3O2/c1-30-23(32)21-19-7-2-3-12-31(19)20(22(21)24(30)33)11-10-18-9-8-16(14-29-18)15-5-4-6-17(13-15)25(26,27)28/h4-6,8-11,13-14,19-20,32-33H,2-3,7,12H2,1H3
InChIKeyIPORCXADWYNVSF-UHFFFAOYSA-N
MW455.48 g/mol
LogP5.81
Rot. Bonds3

About 2-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol

2-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol (PubChem CID 123273508) has the molecular formula C25H24F3N3O2 and a molecular weight of 455.48 g/mol. Its IUPAC name is 2-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol.

Molecular Properties

Compound Name2-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol
PubChem CID123273508
Molecular FormulaC25H24F3N3O2
Molecular Weight455.48 g/mol
Exact Mass455.18
IUPAC Name2-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol
SMILESCn1c(O)c2c(c1O)C1CCCCN1C2C=Cc1ccc(-c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C25H24F3N3O2/c1-30-23(32)21-19-7-2-3-12-31(19)20(22(21)24(30)33)11-10-18-9-8-16(14-29-18)15-5-4-6-17(13-15)25(26,27)28/h4-6,8-11,13-14,19-20,32-33H,2-3,7,12H2,1H3
InChIKeyIPORCXADWYNVSF-UHFFFAOYSA-N
XLogP5.81
TPSA61.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol with MolForge

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Related Compounds

2-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindol-1-one
CID 20709622
1-[(1S,2R,3R,4aS,8aR)-3-(hydroxymethyl)-1-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]ethanone
CID 123849530
4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-methyl-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 53492367
(3R)-4-fluoro-3-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1-one
CID 54192466
(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 90816549
(1R,3aR,4aS,8aS,9S,9aS)-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-3,5-dione
CID 161332779
cyclohexyl-[(2R)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 95057467
(6S,7R)-7-methyl-6-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,4,5,5a,6,6a,7,9a,10,10a-decahydro-1H-[2]benzofuro[6,5-b]azepine-2,9-dione
CID 59975456
bis((3S,4R)-6-hydroxy-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one);(3S,4R)-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1,6-dione
CID 159481197
(1R)-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrothiopyrano[4,3-f][2]benzofuran-3-one
CID 10299088
(1R,3aR,4aS,6R,8aR,9S,9aS)-N-ethyl-1-methyl-3-oxo-9-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-carboxamide
CID 91575224
cyclopropyl-[(2R)-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone
CID 95630311

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol?
The IUPAC name of 2-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol (CID 123273508) is 2-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol.
What is the SMILES notation for 2-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol?
The canonical SMILES for 2-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol is Cn1c(O)c2c(c1O)C1CCCCN1C2C=Cc1ccc(-c2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of 2-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol?
The InChIKey is IPORCXADWYNVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O2/c1-30-23(32)21-19-7-2-3-12-31(19)20(22(21)24(30)33)11-10-18-9-8-16(14-29-18)15-5-4-6-17(13-15)25(26,27)28/h4-6,8-11,13-14,19-20,32-33H,2-3,7,12H2,1H3.
What are the key properties of 2-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol?
2-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol has a molecular weight of 455.48 g/mol, XLogP of 5.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol is sourced from PubChem (CID 123273508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).