(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

C25H20ClFN6O4 — CID 176619217

IUPAC(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
SMILESO=C1NC(c2cc(F)ccc2Cl)c2c(NC(=O)N3C[C@@H](O)[C@@H](O)C3)cc(-c3ccc4ncnn4c3)cc21
InChIInChI=1S/C25H20ClFN6O4/c26-17-3-2-14(27)7-15(17)23-22-16(24(36)31-23)5-13(12-1-4-21-28-11-29-33(21)8-12)6-18(22)30-25(37)32-9-19(34)20(35)10-32/h1-8,11,19-20,23,34-35H,9-10H2,(H,30,37)(H,31,36)/t19-,20+,23?
InChIKeyPWKSHZGWLUUGRJ-DETIRCLXSA-N
MW522.92 g/mol
LogP2.59
Rot. Bonds3

About (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

(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 (PubChem CID 176619217) has the molecular formula C25H20ClFN6O4 and a molecular weight of 522.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176619217
Molecular FormulaC25H20ClFN6O4
Molecular Weight522.92 g/mol
Exact Mass522.12
IUPAC Name(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
SMILESO=C1NC(c2cc(F)ccc2Cl)c2c(NC(=O)N3C[C@@H](O)[C@@H](O)C3)cc(-c3ccc4ncnn4c3)cc21
InChIInChI=1S/C25H20ClFN6O4/c26-17-3-2-14(27)7-15(17)23-22-16(24(36)31-23)5-13(12-1-4-21-28-11-29-33(21)8-12)6-18(22)30-25(37)32-9-19(34)20(35)10-32/h1-8,11,19-20,23,34-35H,9-10H2,(H,30,37)(H,31,36)/t19-,20+,23?
InChIKeyPWKSHZGWLUUGRJ-DETIRCLXSA-N
XLogP2.59
TPSA132.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.92
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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]oxolane-2-carboxamide
CID 166822816
(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
(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
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
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-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluorobenzamide
CID 166822530
N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]morpholine-4-carboxamide
CID 166821574
(3R)-N-[(3S)-6-chloro-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide
CID 176619740

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1NC(c2cc(F)ccc2Cl)c2c(NC(=O)N3C[C@@H](O)[C@@H](O)C3)cc(-c3ccc4ncnn4c3)cc21.
What is the InChIKey of (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?
The InChIKey is PWKSHZGWLUUGRJ-DETIRCLXSA-N. The full InChI is InChI=1S/C25H20ClFN6O4/c26-17-3-2-14(27)7-15(17)23-22-16(24(36)31-23)5-13(12-1-4-21-28-11-29-33(21)8-12)6-18(22)30-25(37)32-9-19(34)20(35)10-32/h1-8,11,19-20,23,34-35H,9-10H2,(H,30,37)(H,31,36)/t19-,20+,23?.
What are the key properties of (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?
(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 has a molecular weight of 522.92 g/mol, XLogP of 2.59, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176619217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).