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

C27H21F3N4O5 — CID 91113539

IUPAC4-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESC[C@]12O[C@](CCn3cnc(C(F)(F)F)cc3=O)(C[C@@H]1O)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O
InChIInChI=1S/C27H21F3N4O5/c1-25-19(35)11-26(39-25,8-9-33-13-32-18(10-20(33)36)27(28,29)30)22-21(25)23(37)34(24(22)38)17-7-6-14(12-31)15-4-2-3-5-16(15)17/h2-7,10,13,19,35,37-38H,8-9,11H2,1H3/t19-,25-,26+/m0/s1
InChIKeyFTNBSNVCJYGXJW-RRWZXMNXSA-N
MW538.48 g/mol
LogP3.78
Rot. Bonds4

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

4-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 91113539) has the molecular formula C27H21F3N4O5 and a molecular weight of 538.48 g/mol. Its IUPAC name is 4-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
PubChem CID91113539
Molecular FormulaC27H21F3N4O5
Molecular Weight538.48 g/mol
Exact Mass538.15
IUPAC Name4-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESC[C@]12O[C@](CCn3cnc(C(F)(F)F)cc3=O)(C[C@@H]1O)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O
InChIInChI=1S/C27H21F3N4O5/c1-25-19(35)11-26(39-25,8-9-33-13-32-18(10-20(33)36)27(28,29)30)22-21(25)23(37)34(24(22)38)17-7-6-14(12-31)15-4-2-3-5-16(15)17/h2-7,10,13,19,35,37-38H,8-9,11H2,1H3/t19-,25-,26+/m0/s1
InChIKeyFTNBSNVCJYGXJW-RRWZXMNXSA-N
XLogP3.78
TPSA133.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.48
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 91113539) is 4-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is C[C@]12O[C@](CCn3cnc(C(F)(F)F)cc3=O)(C[C@@H]1O)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O.
What is the InChIKey of 4-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The InChIKey is FTNBSNVCJYGXJW-RRWZXMNXSA-N. The full InChI is InChI=1S/C27H21F3N4O5/c1-25-19(35)11-26(39-25,8-9-33-13-32-18(10-20(33)36)27(28,29)30)22-21(25)23(37)34(24(22)38)17-7-6-14(12-31)15-4-2-3-5-16(15)17/h2-7,10,13,19,35,37-38H,8-9,11H2,1H3/t19-,25-,26+/m0/s1.
What are the key properties of 4-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
4-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 538.48 g/mol, XLogP of 3.78, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 91113539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).