(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

C26H22ClFN6O2 — CID 176619920

IUPAC(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
SMILESO=C1N[C@@H](c2cc(F)ccc2Cl)c2c(NC(=O)[C@H]3CCCNC3)cc(-c3ccc4ncnn4c3)cc21
InChIInChI=1S/C26H22ClFN6O2/c27-20-5-4-17(28)10-18(20)24-23-19(26(36)33-24)8-16(15-3-6-22-30-13-31-34(22)12-15)9-21(23)32-25(35)14-2-1-7-29-11-14/h3-6,8-10,12-14,24,29H,1-2,7,11H2,(H,32,35)(H,33,36)/t14-,24-/m0/s1
InChIKeyOJHXCLOFLRQOGT-BSEYFRJRSA-N
MW504.95 g/mol
LogP3.96
Rot. Bonds4

About (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

(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 (PubChem CID 176619920) has the molecular formula C26H22ClFN6O2 and a molecular weight of 504.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176619920
Molecular FormulaC26H22ClFN6O2
Molecular Weight504.95 g/mol
Exact Mass504.15
IUPAC Name(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
SMILESO=C1N[C@@H](c2cc(F)ccc2Cl)c2c(NC(=O)[C@H]3CCCNC3)cc(-c3ccc4ncnn4c3)cc21
InChIInChI=1S/C26H22ClFN6O2/c27-20-5-4-17(28)10-18(20)24-23-19(26(36)33-24)8-16(15-3-6-22-30-13-31-34(22)12-15)9-21(23)32-25(35)14-2-1-7-29-11-14/h3-6,8-10,12-14,24,29H,1-2,7,11H2,(H,32,35)(H,33,36)/t14-,24-/m0/s1
InChIKeyOJHXCLOFLRQOGT-BSEYFRJRSA-N
XLogP3.96
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.95
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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
(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
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-[(2-oxopiperidin-1-yl)methyl]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one
CID 176619981
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
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-[4-fluoro-2-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
CID 119316632
(3R)-N-(2-chloro-4-fluorophenyl)piperidine-3-carboxamide
CID 29080451
3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluorobenzamide
CID 166822530
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[5,1-f][1,2,4]triazin-6-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619574
N-[6-[1-(azetidin-3-yl)pyrazol-4-yl]-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821610

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1N[C@@H](c2cc(F)ccc2Cl)c2c(NC(=O)[C@H]3CCCNC3)cc(-c3ccc4ncnn4c3)cc21.
What is the InChIKey of (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?
The InChIKey is OJHXCLOFLRQOGT-BSEYFRJRSA-N. The full InChI is InChI=1S/C26H22ClFN6O2/c27-20-5-4-17(28)10-18(20)24-23-19(26(36)33-24)8-16(15-3-6-22-30-13-31-34(22)12-15)9-21(23)32-25(35)14-2-1-7-29-11-14/h3-6,8-10,12-14,24,29H,1-2,7,11H2,(H,32,35)(H,33,36)/t14-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 504.95 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176619920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).