4-[2-[7-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-6-(trifluoromethyl)-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C25H16F4N6O2 — CID 165410999

IUPAC4-[2-[7-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-6-(trifluoromethyl)-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESCn1cnnc1-c1cc(C#N)ccc1-c1cc(N2Cc3c(F)cc(CO)cc3C2=O)nc(C(F)(F)F)c1
InChIInChI=1S/C25H16F4N6O2/c1-34-12-31-33-23(34)17-4-13(9-30)2-3-16(17)15-7-21(25(27,28)29)32-22(8-15)35-10-19-18(24(35)37)5-14(11-36)6-20(19)26/h2-8,12,36H,10-11H2,1H3
InChIKeyKFEWVAHGPQASTO-UHFFFAOYSA-N
MW508.44 g/mol
LogP4.23
Rot. Bonds4

About 4-[2-[7-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-6-(trifluoromethyl)-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

4-[2-[7-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-6-(trifluoromethyl)-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 165410999) has the molecular formula C25H16F4N6O2 and a molecular weight of 508.44 g/mol. Its IUPAC name is 4-[2-[7-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-6-(trifluoromethyl)-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

Compound Name4-[2-[7-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-6-(trifluoromethyl)-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
PubChem CID165410999
Molecular FormulaC25H16F4N6O2
Molecular Weight508.44 g/mol
Exact Mass508.13
IUPAC Name4-[2-[7-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-6-(trifluoromethyl)-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESCn1cnnc1-c1cc(C#N)ccc1-c1cc(N2Cc3c(F)cc(CO)cc3C2=O)nc(C(F)(F)F)c1
InChIInChI=1S/C25H16F4N6O2/c1-34-12-31-33-23(34)17-4-13(9-30)2-3-16(17)15-7-21(25(27,28)29)32-22(8-15)35-10-19-18(24(35)37)5-14(11-36)6-20(19)26/h2-8,12,36H,10-11H2,1H3
InChIKeyKFEWVAHGPQASTO-UHFFFAOYSA-N
XLogP4.23
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-[7-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-6-(trifluoromethyl)-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-6-(trifluoromethyl)-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The IUPAC name of 4-[2-[7-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-6-(trifluoromethyl)-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 165410999) is 4-[2-[7-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-6-(trifluoromethyl)-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.
What is the SMILES notation for 4-[2-[7-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-6-(trifluoromethyl)-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The canonical SMILES for 4-[2-[7-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-6-(trifluoromethyl)-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is Cn1cnnc1-c1cc(C#N)ccc1-c1cc(N2Cc3c(F)cc(CO)cc3C2=O)nc(C(F)(F)F)c1.
What is the InChIKey of 4-[2-[7-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-6-(trifluoromethyl)-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The InChIKey is KFEWVAHGPQASTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F4N6O2/c1-34-12-31-33-23(34)17-4-13(9-30)2-3-16(17)15-7-21(25(27,28)29)32-22(8-15)35-10-19-18(24(35)37)5-14(11-36)6-20(19)26/h2-8,12,36H,10-11H2,1H3.
What are the key properties of 4-[2-[7-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-6-(trifluoromethyl)-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
4-[2-[7-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-6-(trifluoromethyl)-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 508.44 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[7-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-6-(trifluoromethyl)-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 165410999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).