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

C21H24F3N3O2 — CID 171143010

IUPAC4-[7a-(hydroxymethyl)-5-(1-methylcyclopropanecarbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C(=O)N2CCC3(CO)CN(c4ccc(C#N)c(C(F)(F)F)c4)CC3C2)CC1
InChIInChI=1S/C21H24F3N3O2/c1-19(4-5-19)18(29)26-7-6-20(13-28)12-27(11-15(20)10-26)16-3-2-14(9-25)17(8-16)21(22,23)24/h2-3,8,15,28H,4-7,10-13H2,1H3
InChIKeyQHFFHIURNCESKG-UHFFFAOYSA-N
MW407.44 g/mol
LogP3.02
Rot. Bonds3

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

4-[7a-(hydroxymethyl)-5-(1-methylcyclopropanecarbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 171143010) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is 4-[7a-(hydroxymethyl)-5-(1-methylcyclopropanecarbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[7a-(hydroxymethyl)-5-(1-methylcyclopropanecarbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID171143010
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Name4-[7a-(hydroxymethyl)-5-(1-methylcyclopropanecarbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C(=O)N2CCC3(CO)CN(c4ccc(C#N)c(C(F)(F)F)c4)CC3C2)CC1
InChIInChI=1S/C21H24F3N3O2/c1-19(4-5-19)18(29)26-7-6-20(13-28)12-27(11-15(20)10-26)16-3-2-14(9-25)17(8-16)21(22,23)24/h2-3,8,15,28H,4-7,10-13H2,1H3
InChIKeyQHFFHIURNCESKG-UHFFFAOYSA-N
XLogP3.02
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[7a-(hydroxymethyl)-2-(3-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
CID 171142926
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-[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
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-[7a-(ethoxymethyl)-2-(2-fluorobenzoyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
CID 171142968
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-[5-benzoyl-3a-(ethoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
CID 171142917
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-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 103868182
4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 80702838
4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 138991932
3-amino-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 107325367

Frequently Asked Questions

What is the IUPAC name of 4-[7a-(hydroxymethyl)-5-(1-methylcyclopropanecarbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[7a-(hydroxymethyl)-5-(1-methylcyclopropanecarbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile (CID 171143010) is 4-[7a-(hydroxymethyl)-5-(1-methylcyclopropanecarbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[7a-(hydroxymethyl)-5-(1-methylcyclopropanecarbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[7a-(hydroxymethyl)-5-(1-methylcyclopropanecarbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile is CC1(C(=O)N2CCC3(CO)CN(c4ccc(C#N)c(C(F)(F)F)c4)CC3C2)CC1.
What is the InChIKey of 4-[7a-(hydroxymethyl)-5-(1-methylcyclopropanecarbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is QHFFHIURNCESKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O2/c1-19(4-5-19)18(29)26-7-6-20(13-28)12-27(11-15(20)10-26)16-3-2-14(9-25)17(8-16)21(22,23)24/h2-3,8,15,28H,4-7,10-13H2,1H3.
What are the key properties of 4-[7a-(hydroxymethyl)-5-(1-methylcyclopropanecarbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[7a-(hydroxymethyl)-5-(1-methylcyclopropanecarbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 407.44 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7a-(hydroxymethyl)-5-(1-methylcyclopropanecarbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171143010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).