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

C26H20F3N5O5 — CID 91168132

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

5-[(4S,7S)-1,3,5-trihydroxy-4-methyl-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile (PubChem CID 91168132) has the molecular formula C26H20F3N5O5 and a molecular weight of 539.47 g/mol. Its IUPAC name is 5-[(4S,7S)-1,3,5-trihydroxy-4-methyl-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 5-[(4S,7S)-1,3,5-trihydroxy-4-methyl-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
• PubChem CID: 91168132
• Molecular Formula: C26H20F3N5O5
• Molecular Weight: 539.47 g/mol
• Exact Mass: 539.14
• IUPAC Name: 5-[(4S,7S)-1,3,5-trihydroxy-4-methyl-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
• SMILES: C[C@@]12O[C@@](CCn3cnc(C(F)(F)F)cc3=O)(CC1O)c1c2c(O)n(-c2ccc(C#N)c3ncccc23)c1O
• InChI: InChI=1S/C26H20F3N5O5/c1-24-17(35)10-25(39-24,6-8-33-12-32-16(9-18(33)36)26(27,28)29)20-19(24)22(37)34(23(20)38)15-5-4-13(11-30)21-14(15)3-2-7-31-21/h2-5,7,9,12,17,35,37-38H,6,8,10H2,1H3/t17?,24-,25+/m1/s1
• InChIKey: QOTOXXJSGCDJKR-PATXKOFFSA-N
• XLogP: 3.18
• TPSA: 146.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.47
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[(4S,7S)-1,3,5-trihydroxy-4-methyl-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?

The IUPAC name of 5-[(4S,7S)-1,3,5-trihydroxy-4-methyl-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile (CID 91168132) is 5-[(4S,7S)-1,3,5-trihydroxy-4-methyl-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile.

What is the SMILES notation for 5-[(4S,7S)-1,3,5-trihydroxy-4-methyl-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?

The canonical SMILES for 5-[(4S,7S)-1,3,5-trihydroxy-4-methyl-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile is C[C@@]12O[C@@](CCn3cnc(C(F)(F)F)cc3=O)(CC1O)c1c2c(O)n(-c2ccc(C#N)c3ncccc23)c1O.

What is the InChIKey of 5-[(4S,7S)-1,3,5-trihydroxy-4-methyl-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?

The InChIKey is QOTOXXJSGCDJKR-PATXKOFFSA-N. The full InChI is InChI=1S/C26H20F3N5O5/c1-24-17(35)10-25(39-24,6-8-33-12-32-16(9-18(33)36)26(27,28)29)20-19(24)22(37)34(23(20)38)15-5-4-13(11-30)21-14(15)3-2-7-31-21/h2-5,7,9,12,17,35,37-38H,6,8,10H2,1H3/t17?,24-,25+/m1/s1.

What are the key properties of 5-[(4S,7S)-1,3,5-trihydroxy-4-methyl-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?

5-[(4S,7S)-1,3,5-trihydroxy-4-methyl-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile has a molecular weight of 539.47 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4S,7S)-1,3,5-trihydroxy-4-methyl-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 91168132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).