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

C26H21ClFN5O2 — CID 176619981

IUPAC3-(2-chloro-5-fluorophenyl)-4-[(2-oxopiperidin-1-yl)methyl]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one
SMILESO=C1NC(c2cc(F)ccc2Cl)c2c(CN3CCCCC3=O)cc(-c3ccc4ncnn4c3)cc21
InChIInChI=1S/C26H21ClFN5O2/c27-21-6-5-18(28)11-19(21)25-24-17(12-32-8-2-1-3-23(32)34)9-16(10-20(24)26(35)31-25)15-4-7-22-29-14-30-33(22)13-15/h4-7,9-11,13-14,25H,1-3,8,12H2,(H,31,35)
InChIKeyCEXWOLLOQHZQLS-UHFFFAOYSA-N
MW489.94 g/mol
LogP4.53
Rot. Bonds4

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

3-(2-chloro-5-fluorophenyl)-4-[(2-oxopiperidin-1-yl)methyl]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one (PubChem CID 176619981) has the molecular formula C26H21ClFN5O2 and a molecular weight of 489.94 g/mol. Its IUPAC name is 3-(2-chloro-5-fluorophenyl)-4-[(2-oxopiperidin-1-yl)methyl]-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-[(2-oxopiperidin-1-yl)methyl]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one
PubChem CID176619981
Molecular FormulaC26H21ClFN5O2
Molecular Weight489.94 g/mol
Exact Mass489.14
IUPAC Name3-(2-chloro-5-fluorophenyl)-4-[(2-oxopiperidin-1-yl)methyl]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one
SMILESO=C1NC(c2cc(F)ccc2Cl)c2c(CN3CCCCC3=O)cc(-c3ccc4ncnn4c3)cc21
InChIInChI=1S/C26H21ClFN5O2/c27-21-6-5-18(28)11-19(21)25-24-17(12-32-8-2-1-3-23(32)34)9-16(10-20(24)26(35)31-25)15-4-7-22-29-14-30-33(22)13-15/h4-7,9-11,13-14,25H,1-3,8,12H2,(H,31,35)
InChIKeyCEXWOLLOQHZQLS-UHFFFAOYSA-N
XLogP4.53
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.94
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2-chloro-5-fluorophenyl)-4-[(2-oxopiperidin-1-yl)methyl]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-fluorophenyl)-4-[(2-oxopiperidin-1-yl)methyl]-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-[(2-oxopiperidin-1-yl)methyl]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one (CID 176619981) is 3-(2-chloro-5-fluorophenyl)-4-[(2-oxopiperidin-1-yl)methyl]-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-[(2-oxopiperidin-1-yl)methyl]-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-[(2-oxopiperidin-1-yl)methyl]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one is O=C1NC(c2cc(F)ccc2Cl)c2c(CN3CCCCC3=O)cc(-c3ccc4ncnn4c3)cc21.
What is the InChIKey of 3-(2-chloro-5-fluorophenyl)-4-[(2-oxopiperidin-1-yl)methyl]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one?
The InChIKey is CEXWOLLOQHZQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN5O2/c27-21-6-5-18(28)11-19(21)25-24-17(12-32-8-2-1-3-23(32)34)9-16(10-20(24)26(35)31-25)15-4-7-22-29-14-30-33(22)13-15/h4-7,9-11,13-14,25H,1-3,8,12H2,(H,31,35).
What are the key properties of 3-(2-chloro-5-fluorophenyl)-4-[(2-oxopiperidin-1-yl)methyl]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one?
3-(2-chloro-5-fluorophenyl)-4-[(2-oxopiperidin-1-yl)methyl]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one has a molecular weight of 489.94 g/mol, XLogP of 4.53, 4 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-[(2-oxopiperidin-1-yl)methyl]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 176619981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).