(5S)-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol

C17H14F3N3O4 — CID 90769439

IUPAC(5S)-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
SMILES[C-]#[N+]c1ncc(-n2c(O)c3c(c2O)C2(C)OC3(C)C[C@@H]2O)cc1C(F)(F)F
InChIInChI=1S/C17H14F3N3O4/c1-15-5-9(24)16(2,27-15)11-10(15)13(25)23(14(11)26)7-4-8(17(18,19)20)12(21-3)22-6-7/h4,6,9,24-26H,5H2,1-2H3/t9-,15?,16?/m0/s1
InChIKeyXQZVASJALXPMBY-SRMZHNRWSA-N
MW381.31 g/mol
LogP3.08
Rot. Bonds1

About (5S)-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol

(5S)-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol (PubChem CID 90769439) has the molecular formula C17H14F3N3O4 and a molecular weight of 381.31 g/mol. Its IUPAC name is (5S)-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol.

Molecular Properties

Compound Name(5S)-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
PubChem CID90769439
Molecular FormulaC17H14F3N3O4
Molecular Weight381.31 g/mol
Exact Mass381.09
IUPAC Name(5S)-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
SMILES[C-]#[N+]c1ncc(-n2c(O)c3c(c2O)C2(C)OC3(C)C[C@@H]2O)cc1C(F)(F)F
InChIInChI=1S/C17H14F3N3O4/c1-15-5-9(24)16(2,27-15)11-10(15)13(25)23(14(11)26)7-4-8(17(18,19)20)12(21-3)22-6-7/h4,6,9,24-26H,5H2,1-2H3/t9-,15?,16?/m0/s1
InChIKeyXQZVASJALXPMBY-SRMZHNRWSA-N
XLogP3.08
TPSA92.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-(trifluoromethyl)-5-[(4R,5R,7R)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile
CID 90840664
5-[(4S,5S,7S)-1,3-dihydroxy-5-methoxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 90886345
5-[(4R,5S,7R)-1,3-dihydroxy-5-methoxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 90909836
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
(4S,5R,7S)-2-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
CID 91151480
5-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 91187989
(4R,5S,7R)-2-[4-chloro-3-(trifluoromethyl)-2-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
CID 91250558
5-[(4S,5S,7S)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 91303414
3-(trifluoromethyl)-5-[(5R)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile
CID 91364918
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
(5S)-2-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
CID 91463459
3-(trifluoromethyl)-5-[(4R,5S,7R)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile
CID 91512028

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The IUPAC name of (5S)-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol (CID 90769439) is (5S)-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol.
What is the SMILES notation for (5S)-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The canonical SMILES for (5S)-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol is [C-]#[N+]c1ncc(-n2c(O)c3c(c2O)C2(C)OC3(C)C[C@@H]2O)cc1C(F)(F)F.
What is the InChIKey of (5S)-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The InChIKey is XQZVASJALXPMBY-SRMZHNRWSA-N. The full InChI is InChI=1S/C17H14F3N3O4/c1-15-5-9(24)16(2,27-15)11-10(15)13(25)23(14(11)26)7-4-8(17(18,19)20)12(21-3)22-6-7/h4,6,9,24-26H,5H2,1-2H3/t9-,15?,16?/m0/s1.
What are the key properties of (5S)-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
(5S)-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol has a molecular weight of 381.31 g/mol, XLogP of 3.08, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol is sourced from PubChem (CID 90769439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).