5-[(4R,5R,6R,7S)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C17H14F3N3O5 — CID 91151385

IUPAC5-[(4R,5R,6R,7S)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESC[C@]12O[C@](C)(c3c1c(O)n(-c1cnc(C#N)c(C(F)(F)F)c1)c3O)[C@H](O)[C@H]2O
InChIInChI=1S/C17H14F3N3O5/c1-15-9-10(16(2,28-15)12(25)11(15)24)14(27)23(13(9)26)6-3-7(17(18,19)20)8(4-21)22-5-6/h3,5,11-12,24-27H,1-2H3/t11-,12-,15-,16+/m1/s1
InChIKeyPJQZCKXMOIUZFK-BHTHQVBYSA-N
MW397.31 g/mol
LogP1.37
Rot. Bonds1

About 5-[(4R,5R,6R,7S)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[(4R,5R,6R,7S)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 91151385) has the molecular formula C17H14F3N3O5 and a molecular weight of 397.31 g/mol. Its IUPAC name is 5-[(4R,5R,6R,7S)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(4R,5R,6R,7S)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID91151385
Molecular FormulaC17H14F3N3O5
Molecular Weight397.31 g/mol
Exact Mass397.09
IUPAC Name5-[(4R,5R,6R,7S)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESC[C@]12O[C@](C)(c3c1c(O)n(-c1cnc(C#N)c(C(F)(F)F)c1)c3O)[C@H](O)[C@H]2O
InChIInChI=1S/C17H14F3N3O5/c1-15-9-10(16(2,28-15)12(25)11(15)24)14(27)23(13(9)26)6-3-7(17(18,19)20)8(4-21)22-5-6/h3,5,11-12,24-27H,1-2H3/t11-,12-,15-,16+/m1/s1
InChIKeyPJQZCKXMOIUZFK-BHTHQVBYSA-N
XLogP1.37
TPSA131.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-[(4R,5R,6R,7S)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile with MolForge

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Related Compounds

4-[(4S,5S,6S,7R)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90944588
5-[(4R,7R)-1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 91424587
4-[(5R,6R)-5-chloro-1,3,6-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90962250
(4S,5R,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,6-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-5-carboxylic acid
CID 91193300
4-[(4R,5S,6R,7S)-1,3,5,6-tetrahydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 91202925
4-[(4R,5S,7R)-5-amino-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 91475024
4-[(5S)-7-ethyl-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90975698
2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-5-carboxylic acid
CID 91349983
4-[(4R,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 91176014
2-(trifluoromethyl)-4-[(5S)-1,3,5-trihydroxy-7-(2-hydroxyethyl)-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile
CID 91245008
5-[(3aR,4S,5S,7S,7aS)-5-methoxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 70917391
4-[(4S,7S)-1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 91581781

Frequently Asked Questions

What is the IUPAC name of 5-[(4R,5R,6R,7S)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 5-[(4R,5R,6R,7S)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 91151385) is 5-[(4R,5R,6R,7S)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-[(4R,5R,6R,7S)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 5-[(4R,5R,6R,7S)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is C[C@]12O[C@](C)(c3c1c(O)n(-c1cnc(C#N)c(C(F)(F)F)c1)c3O)[C@H](O)[C@H]2O.
What is the InChIKey of 5-[(4R,5R,6R,7S)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is PJQZCKXMOIUZFK-BHTHQVBYSA-N. The full InChI is InChI=1S/C17H14F3N3O5/c1-15-9-10(16(2,28-15)12(25)11(15)24)14(27)23(13(9)26)6-3-7(17(18,19)20)8(4-21)22-5-6/h3,5,11-12,24-27H,1-2H3/t11-,12-,15-,16+/m1/s1.
What are the key properties of 5-[(4R,5R,6R,7S)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
5-[(4R,5R,6R,7S)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 397.31 g/mol, XLogP of 1.37, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R,5R,6R,7S)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 91151385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).