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

C26H20F3N5O4 — CID 91041059

IUPAC5-[(4R,7R)-1,3-dihydroxy-4-methyl-7-[2-[6-(trifluoromethyl)pyrimidin-4-yl]oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
SMILESC[C@]12CC[C@](CCOc3cc(C(F)(F)F)ncn3)(O1)c1c2c(O)n(-c2ccc(C#N)c3ncccc23)c1O
InChIInChI=1S/C26H20F3N5O4/c1-24-6-7-25(38-24,8-10-37-18-11-17(26(27,28)29)32-13-33-18)20-19(24)22(35)34(23(20)36)16-5-4-14(12-30)21-15(16)3-2-9-31-21/h2-5,9,11,13,35-36H,6-8,10H2,1H3/t24-,25-/m1/s1
InChIKeyUXIUMPNHKUJMER-JWQCQUIFSA-N
MW523.47 g/mol
LogP4.82
Rot. Bonds5

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

5-[(4R,7R)-1,3-dihydroxy-4-methyl-7-[2-[6-(trifluoromethyl)pyrimidin-4-yl]oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile (PubChem CID 91041059) has the molecular formula C26H20F3N5O4 and a molecular weight of 523.47 g/mol. Its IUPAC name is 5-[(4R,7R)-1,3-dihydroxy-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,7R)-1,3-dihydroxy-4-methyl-7-[2-[6-(trifluoromethyl)pyrimidin-4-yl]oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
PubChem CID91041059
Molecular FormulaC26H20F3N5O4
Molecular Weight523.47 g/mol
Exact Mass523.15
IUPAC Name5-[(4R,7R)-1,3-dihydroxy-4-methyl-7-[2-[6-(trifluoromethyl)pyrimidin-4-yl]oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
SMILESC[C@]12CC[C@](CCOc3cc(C(F)(F)F)ncn3)(O1)c1c2c(O)n(-c2ccc(C#N)c3ncccc23)c1O
InChIInChI=1S/C26H20F3N5O4/c1-24-6-7-25(38-24,8-10-37-18-11-17(26(27,28)29)32-13-33-18)20-19(24)22(35)34(23(20)36)16-5-4-14(12-30)21-15(16)3-2-9-31-21/h2-5,9,11,13,35-36H,6-8,10H2,1H3/t24-,25-/m1/s1
InChIKeyUXIUMPNHKUJMER-JWQCQUIFSA-N
XLogP4.82
TPSA126.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.47
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[(4R,7R)-1,3-dihydroxy-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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Frequently Asked Questions

What is the IUPAC name of 5-[(4R,7R)-1,3-dihydroxy-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,7R)-1,3-dihydroxy-4-methyl-7-[2-[6-(trifluoromethyl)pyrimidin-4-yl]oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile (CID 91041059) is 5-[(4R,7R)-1,3-dihydroxy-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,7R)-1,3-dihydroxy-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,7R)-1,3-dihydroxy-4-methyl-7-[2-[6-(trifluoromethyl)pyrimidin-4-yl]oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile is C[C@]12CC[C@](CCOc3cc(C(F)(F)F)ncn3)(O1)c1c2c(O)n(-c2ccc(C#N)c3ncccc23)c1O.
What is the InChIKey of 5-[(4R,7R)-1,3-dihydroxy-4-methyl-7-[2-[6-(trifluoromethyl)pyrimidin-4-yl]oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The InChIKey is UXIUMPNHKUJMER-JWQCQUIFSA-N. The full InChI is InChI=1S/C26H20F3N5O4/c1-24-6-7-25(38-24,8-10-37-18-11-17(26(27,28)29)32-13-33-18)20-19(24)22(35)34(23(20)36)16-5-4-14(12-30)21-15(16)3-2-9-31-21/h2-5,9,11,13,35-36H,6-8,10H2,1H3/t24-,25-/m1/s1.
What are the key properties of 5-[(4R,7R)-1,3-dihydroxy-4-methyl-7-[2-[6-(trifluoromethyl)pyrimidin-4-yl]oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
5-[(4R,7R)-1,3-dihydroxy-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 523.47 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R,7R)-1,3-dihydroxy-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 91041059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).