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

C22H16ClFN4O2 — CID 176618951

IUPAC(3S)-3-(2-chloro-5-fluorophenyl)-4-[(1R)-1-hydroxyethyl]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one
SMILESC[C@@H](O)c1cc(-c2ccc3ncnn3c2)cc2c1[C@@H](c1cc(F)ccc1Cl)NC2=O
InChIInChI=1S/C22H16ClFN4O2/c1-11(29)15-6-13(12-2-5-19-25-10-26-28(19)9-12)7-17-20(15)21(27-22(17)30)16-8-14(24)3-4-18(16)23/h2-11,21,29H,1H3,(H,27,30)/t11-,21-/m1/s1
InChIKeyJRLIJKWRGLVDNL-WSVYEEACSA-N
MW422.85 g/mol
LogP4.07
Rot. Bonds3

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

(3S)-3-(2-chloro-5-fluorophenyl)-4-[(1R)-1-hydroxyethyl]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one (PubChem CID 176618951) has the molecular formula C22H16ClFN4O2 and a molecular weight of 422.85 g/mol. Its IUPAC name is (3S)-3-(2-chloro-5-fluorophenyl)-4-[(1R)-1-hydroxyethyl]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name(3S)-3-(2-chloro-5-fluorophenyl)-4-[(1R)-1-hydroxyethyl]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one
PubChem CID176618951
Molecular FormulaC22H16ClFN4O2
Molecular Weight422.85 g/mol
Exact Mass422.09
IUPAC Name(3S)-3-(2-chloro-5-fluorophenyl)-4-[(1R)-1-hydroxyethyl]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one
SMILESC[C@@H](O)c1cc(-c2ccc3ncnn3c2)cc2c1[C@@H](c1cc(F)ccc1Cl)NC2=O
InChIInChI=1S/C22H16ClFN4O2/c1-11(29)15-6-13(12-2-5-19-25-10-26-28(19)9-12)7-17-20(15)21(27-22(17)30)16-8-14(24)3-4-18(16)23/h2-11,21,29H,1H3,(H,27,30)/t11-,21-/m1/s1
InChIKeyJRLIJKWRGLVDNL-WSVYEEACSA-N
XLogP4.07
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.85
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3R,4S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3,4-dihydroxypyrrolidine-1-carboxamide
CID 176619217
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]benzamide
CID 166822788
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
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]oxolane-2-carboxamide
CID 166822816
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
(3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]piperidine-3-carboxamide
CID 176619920
trans-(1S,3S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 176620001
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-1,3-benzothiazole-2-carboxamide
CID 166822799
3-(2-chloro-5-fluorophenyl)-4-[[1-(2-hydroxyethyl)indazol-3-yl]amino]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one
CID 166822091
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(6-oxo-1-propan-2-yl-3-pyridinyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176620082
3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluorobenzamide
CID 166822530
4-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-N-methylpyrazole-1-carboxamide
CID 166821830

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-chloro-5-fluorophenyl)-4-[(1R)-1-hydroxyethyl]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one?
The IUPAC name of (3S)-3-(2-chloro-5-fluorophenyl)-4-[(1R)-1-hydroxyethyl]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one (CID 176618951) is (3S)-3-(2-chloro-5-fluorophenyl)-4-[(1R)-1-hydroxyethyl]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for (3S)-3-(2-chloro-5-fluorophenyl)-4-[(1R)-1-hydroxyethyl]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for (3S)-3-(2-chloro-5-fluorophenyl)-4-[(1R)-1-hydroxyethyl]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one is C[C@@H](O)c1cc(-c2ccc3ncnn3c2)cc2c1[C@@H](c1cc(F)ccc1Cl)NC2=O.
What is the InChIKey of (3S)-3-(2-chloro-5-fluorophenyl)-4-[(1R)-1-hydroxyethyl]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one?
The InChIKey is JRLIJKWRGLVDNL-WSVYEEACSA-N. The full InChI is InChI=1S/C22H16ClFN4O2/c1-11(29)15-6-13(12-2-5-19-25-10-26-28(19)9-12)7-17-20(15)21(27-22(17)30)16-8-14(24)3-4-18(16)23/h2-11,21,29H,1H3,(H,27,30)/t11-,21-/m1/s1.
What are the key properties of (3S)-3-(2-chloro-5-fluorophenyl)-4-[(1R)-1-hydroxyethyl]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one?
(3S)-3-(2-chloro-5-fluorophenyl)-4-[(1R)-1-hydroxyethyl]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one has a molecular weight of 422.85 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-chloro-5-fluorophenyl)-4-[(1R)-1-hydroxyethyl]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 176618951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).