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

C17H14F3N3O4 — CID 91395736

IUPAC3-(trifluoromethyl)-5-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile
SMILESC[C@@]12O[C@@](C)(C[C@H]1O)c1c2c(O)n(-c2cnc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C17H14F3N3O4/c1-15-4-10(24)16(2,27-15)12-11(15)13(25)23(14(12)26)7-3-8(17(18,19)20)9(5-21)22-6-7/h3,6,10,24-26H,4H2,1-2H3/t10-,15+,16-/m1/s1
InChIKeyVXHOKOPYOYIJKX-HPEXNQPKSA-N
MW381.31 g/mol
LogP2.40
Rot. Bonds1

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

3-(trifluoromethyl)-5-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile (PubChem CID 91395736) has the molecular formula C17H14F3N3O4 and a molecular weight of 381.31 g/mol. Its IUPAC name is 3-(trifluoromethyl)-5-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-(trifluoromethyl)-5-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile
PubChem CID91395736
Molecular FormulaC17H14F3N3O4
Molecular Weight381.31 g/mol
Exact Mass381.09
IUPAC Name3-(trifluoromethyl)-5-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile
SMILESC[C@@]12O[C@@](C)(C[C@H]1O)c1c2c(O)n(-c2cnc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C17H14F3N3O4/c1-15-4-10(24)16(2,27-15)12-11(15)13(25)23(14(12)26)7-3-8(17(18,19)20)9(5-21)22-6-7/h3,6,10,24-26H,4H2,1-2H3/t10-,15+,16-/m1/s1
InChIKeyVXHOKOPYOYIJKX-HPEXNQPKSA-N
XLogP2.40
TPSA111.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-5-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile?
The IUPAC name of 3-(trifluoromethyl)-5-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile (CID 91395736) is 3-(trifluoromethyl)-5-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-(trifluoromethyl)-5-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile?
The canonical SMILES for 3-(trifluoromethyl)-5-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile is C[C@@]12O[C@@](C)(C[C@H]1O)c1c2c(O)n(-c2cnc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 3-(trifluoromethyl)-5-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile?
The InChIKey is VXHOKOPYOYIJKX-HPEXNQPKSA-N. The full InChI is InChI=1S/C17H14F3N3O4/c1-15-4-10(24)16(2,27-15)12-11(15)13(25)23(14(12)26)7-3-8(17(18,19)20)9(5-21)22-6-7/h3,6,10,24-26H,4H2,1-2H3/t10-,15+,16-/m1/s1.
What are the key properties of 3-(trifluoromethyl)-5-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile?
3-(trifluoromethyl)-5-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile has a molecular weight of 381.31 g/mol, XLogP of 2.40, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-5-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 91395736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).