3-(2-chloro-5-fluorophenyl)-4-phenylmethoxy-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one

C27H18ClFN4O2 — CID 176619668

IUPAC3-(2-chloro-5-fluorophenyl)-4-phenylmethoxy-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one
SMILESO=C1NC(c2cc(F)ccc2Cl)c2c(OCc3ccccc3)cc(-c3ccc4ncnn4c3)cc21
InChIInChI=1S/C27H18ClFN4O2/c28-22-8-7-19(29)12-20(22)26-25-21(27(34)32-26)10-18(17-6-9-24-30-15-31-33(24)13-17)11-23(25)35-14-16-4-2-1-3-5-16/h1-13,15,26H,14H2,(H,32,34)
InChIKeySQNLFEULSKARCJ-UHFFFAOYSA-N
MW484.92 g/mol
LogP5.60
Rot. Bonds5

About 3-(2-chloro-5-fluorophenyl)-4-phenylmethoxy-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one

3-(2-chloro-5-fluorophenyl)-4-phenylmethoxy-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one (PubChem CID 176619668) has the molecular formula C27H18ClFN4O2 and a molecular weight of 484.92 g/mol. Its IUPAC name is 3-(2-chloro-5-fluorophenyl)-4-phenylmethoxy-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-(2-chloro-5-fluorophenyl)-4-phenylmethoxy-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one
PubChem CID176619668
Molecular FormulaC27H18ClFN4O2
Molecular Weight484.92 g/mol
Exact Mass484.11
IUPAC Name3-(2-chloro-5-fluorophenyl)-4-phenylmethoxy-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one
SMILESO=C1NC(c2cc(F)ccc2Cl)c2c(OCc3ccccc3)cc(-c3ccc4ncnn4c3)cc21
InChIInChI=1S/C27H18ClFN4O2/c28-22-8-7-19(29)12-20(22)26-25-21(27(34)32-26)10-18(17-6-9-24-30-15-31-33(24)13-17)11-23(25)35-14-16-4-2-1-3-5-16/h1-13,15,26H,14H2,(H,32,34)
InChIKeySQNLFEULSKARCJ-UHFFFAOYSA-N
XLogP5.60
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.92
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-fluorophenyl)-4-phenylmethoxy-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 3-(2-chloro-5-fluorophenyl)-4-phenylmethoxy-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one (CID 176619668) is 3-(2-chloro-5-fluorophenyl)-4-phenylmethoxy-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 3-(2-chloro-5-fluorophenyl)-4-phenylmethoxy-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 3-(2-chloro-5-fluorophenyl)-4-phenylmethoxy-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one is O=C1NC(c2cc(F)ccc2Cl)c2c(OCc3ccccc3)cc(-c3ccc4ncnn4c3)cc21.
What is the InChIKey of 3-(2-chloro-5-fluorophenyl)-4-phenylmethoxy-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one?
The InChIKey is SQNLFEULSKARCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClFN4O2/c28-22-8-7-19(29)12-20(22)26-25-21(27(34)32-26)10-18(17-6-9-24-30-15-31-33(24)13-17)11-23(25)35-14-16-4-2-1-3-5-16/h1-13,15,26H,14H2,(H,32,34).
What are the key properties of 3-(2-chloro-5-fluorophenyl)-4-phenylmethoxy-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one?
3-(2-chloro-5-fluorophenyl)-4-phenylmethoxy-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one has a molecular weight of 484.92 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-fluorophenyl)-4-phenylmethoxy-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 176619668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).