5-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-[6-(trifluoromethyl)pyrimidin-4-yl]oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile

C26H20F3N5O5 — CID 90786060

IUPAC5-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-[6-(trifluoromethyl)pyrimidin-4-yl]oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
SMILESC[C@]12O[C@](CCOc3cc(C(F)(F)F)ncn3)(C[C@@H]1O)c1c2c(O)n(-c2ccc(C#N)c3ncccc23)c1O
InChIInChI=1S/C26H20F3N5O5/c1-24-17(35)10-25(39-24,6-8-38-18-9-16(26(27,28)29)32-12-33-18)20-19(24)22(36)34(23(20)37)15-5-4-13(11-30)21-14(15)3-2-7-31-21/h2-5,7,9,12,17,35-37H,6,8,10H2,1H3/t17-,24-,25+/m0/s1
InChIKeyWXZKGLBAZVUVGZ-WGXRPPGPSA-N
MW539.47 g/mol
LogP3.79
Rot. Bonds5

About 5-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-[6-(trifluoromethyl)pyrimidin-4-yl]oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile

5-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-[6-(trifluoromethyl)pyrimidin-4-yl]oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile (PubChem CID 90786060) has the molecular formula C26H20F3N5O5 and a molecular weight of 539.47 g/mol. Its IUPAC name is 5-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-[6-(trifluoromethyl)pyrimidin-4-yl]oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-[6-(trifluoromethyl)pyrimidin-4-yl]oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
PubChem CID90786060
Molecular FormulaC26H20F3N5O5
Molecular Weight539.47 g/mol
Exact Mass539.14
IUPAC Name5-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-[6-(trifluoromethyl)pyrimidin-4-yl]oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
SMILESC[C@]12O[C@](CCOc3cc(C(F)(F)F)ncn3)(C[C@@H]1O)c1c2c(O)n(-c2ccc(C#N)c3ncccc23)c1O
InChIInChI=1S/C26H20F3N5O5/c1-24-17(35)10-25(39-24,6-8-38-18-9-16(26(27,28)29)32-12-33-18)20-19(24)22(36)34(23(20)37)15-5-4-13(11-30)21-14(15)3-2-7-31-21/h2-5,7,9,12,17,35-37H,6,8,10H2,1H3/t17-,24-,25+/m0/s1
InChIKeyWXZKGLBAZVUVGZ-WGXRPPGPSA-N
XLogP3.79
TPSA146.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.47
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 5-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-[6-(trifluoromethyl)pyrimidin-4-yl]oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile with MolForge

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Related Compounds

5-[(4R,5S,7R)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 91351646
4-[(4S,7S)-7-[2-(4-fluorophenoxy)ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 90896624
4-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(9-methylpurin-8-yl)oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 90931088
4-[(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 91219555
4-[(4R,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 91531048
5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 90877756
5-[(4S,7S)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 91599615
CID 91291754
CID 91291754
2-(trifluoromethyl)-4-[(5S)-1,3,5-trihydroxy-7-(2-hydroxyethyl)-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile
CID 91245008
4-[(4R,5S,7R)-7-[2-(6-chlorobenzotriazol-1-yl)ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 90922818
4-[(4S,5R,7S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90963423
[(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] 2,2,2-trifluoroacetate
CID 91605606

Frequently Asked Questions

What is the IUPAC name of 5-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-[6-(trifluoromethyl)pyrimidin-4-yl]oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-[6-(trifluoromethyl)pyrimidin-4-yl]oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile (CID 90786060) is 5-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-[6-(trifluoromethyl)pyrimidin-4-yl]oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-[6-(trifluoromethyl)pyrimidin-4-yl]oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-[6-(trifluoromethyl)pyrimidin-4-yl]oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile is C[C@]12O[C@](CCOc3cc(C(F)(F)F)ncn3)(C[C@@H]1O)c1c2c(O)n(-c2ccc(C#N)c3ncccc23)c1O.
What is the InChIKey of 5-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-[6-(trifluoromethyl)pyrimidin-4-yl]oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The InChIKey is WXZKGLBAZVUVGZ-WGXRPPGPSA-N. The full InChI is InChI=1S/C26H20F3N5O5/c1-24-17(35)10-25(39-24,6-8-38-18-9-16(26(27,28)29)32-12-33-18)20-19(24)22(36)34(23(20)37)15-5-4-13(11-30)21-14(15)3-2-7-31-21/h2-5,7,9,12,17,35-37H,6,8,10H2,1H3/t17-,24-,25+/m0/s1.
What are the key properties of 5-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-[6-(trifluoromethyl)pyrimidin-4-yl]oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
5-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-[6-(trifluoromethyl)pyrimidin-4-yl]oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile has a molecular weight of 539.47 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-[6-(trifluoromethyl)pyrimidin-4-yl]oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 90786060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).