4-[5-(3-fluoro-4-methoxybenzoyl)-7a-(methoxymethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile

C25H25F4N3O3 — CID 171143028

IUPAC4-[5-(3-fluoro-4-methoxybenzoyl)-7a-(methoxymethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCOCC12CCN(C(=O)c3ccc(OC)c(F)c3)CC1CN(c1ccc(C#N)c(C(F)(F)F)c1)C2
InChIInChI=1S/C25H25F4N3O3/c1-34-15-24-7-8-31(23(33)16-4-6-22(35-2)21(26)9-16)12-18(24)13-32(14-24)19-5-3-17(11-30)20(10-19)25(27,28)29/h3-6,9-10,18H,7-8,12-15H2,1-2H3
InChIKeyOALXXYXITMTLSX-UHFFFAOYSA-N
MW491.49 g/mol
LogP4.34
Rot. Bonds5

About 4-[5-(3-fluoro-4-methoxybenzoyl)-7a-(methoxymethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile

4-[5-(3-fluoro-4-methoxybenzoyl)-7a-(methoxymethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 171143028) has the molecular formula C25H25F4N3O3 and a molecular weight of 491.49 g/mol. Its IUPAC name is 4-[5-(3-fluoro-4-methoxybenzoyl)-7a-(methoxymethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[5-(3-fluoro-4-methoxybenzoyl)-7a-(methoxymethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID171143028
Molecular FormulaC25H25F4N3O3
Molecular Weight491.49 g/mol
Exact Mass491.18
IUPAC Name4-[5-(3-fluoro-4-methoxybenzoyl)-7a-(methoxymethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCOCC12CCN(C(=O)c3ccc(OC)c(F)c3)CC1CN(c1ccc(C#N)c(C(F)(F)F)c1)C2
InChIInChI=1S/C25H25F4N3O3/c1-34-15-24-7-8-31(23(33)16-4-6-22(35-2)21(26)9-16)12-18(24)13-32(14-24)19-5-3-17(11-30)20(10-19)25(27,28)29/h3-6,9-10,18H,7-8,12-15H2,1-2H3
InChIKeyOALXXYXITMTLSX-UHFFFAOYSA-N
XLogP4.34
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[5-(3-fluoro-4-methoxybenzoyl)-7a-(methoxymethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-cyano-3-(trifluoromethyl)phenyl]-7a-(methoxymethyl)-N-propyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-5-carboxamide
CID 171143061
4-[2-[2-(4-fluorophenyl)acetyl]-7a-(methoxymethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
CID 171142957
4-[7a-(methoxymethyl)-2-[2-(3-methoxyphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
CID 171142950
4-[7a-(hydroxymethyl)-2-(3-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
CID 171142926
4-[7a-(hydroxymethyl)-5-(1-methylcyclopropanecarbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
CID 171143010
4-[7a-(ethoxymethyl)-2-(2-fluorobenzoyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
CID 171142968
4-[7a-(ethoxymethyl)-2-(2-ethylbutanoyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
CID 171142972
4-[5-benzoyl-3a-(ethoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
CID 171142917
[(4aR,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 97363235
(3-fluoro-4-methoxyphenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114501438
(3-fluoro-4-methoxyphenyl)-[(5R,9S)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone
CID 97485481
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 107160164

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-fluoro-4-methoxybenzoyl)-7a-(methoxymethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[5-(3-fluoro-4-methoxybenzoyl)-7a-(methoxymethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile (CID 171143028) is 4-[5-(3-fluoro-4-methoxybenzoyl)-7a-(methoxymethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[5-(3-fluoro-4-methoxybenzoyl)-7a-(methoxymethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[5-(3-fluoro-4-methoxybenzoyl)-7a-(methoxymethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile is COCC12CCN(C(=O)c3ccc(OC)c(F)c3)CC1CN(c1ccc(C#N)c(C(F)(F)F)c1)C2.
What is the InChIKey of 4-[5-(3-fluoro-4-methoxybenzoyl)-7a-(methoxymethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is OALXXYXITMTLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N3O3/c1-34-15-24-7-8-31(23(33)16-4-6-22(35-2)21(26)9-16)12-18(24)13-32(14-24)19-5-3-17(11-30)20(10-19)25(27,28)29/h3-6,9-10,18H,7-8,12-15H2,1-2H3.
What are the key properties of 4-[5-(3-fluoro-4-methoxybenzoyl)-7a-(methoxymethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[5-(3-fluoro-4-methoxybenzoyl)-7a-(methoxymethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 491.49 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-fluoro-4-methoxybenzoyl)-7a-(methoxymethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171143028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).