4-chloro-5-(2-chloro-5-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-2-pyridin-2-yl-5H-pyrrolo[3,4-b]pyridin-7-one

C26H18Cl2FN3O2 — CID 175905127

IUPAC4-chloro-5-(2-chloro-5-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-2-pyridin-2-yl-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCOc1ccc(CN2C(=O)c3nc(-c4ccccn4)cc(Cl)c3C2c2cc(F)ccc2Cl)cc1
InChIInChI=1S/C26H18Cl2FN3O2/c1-34-17-8-5-15(6-9-17)14-32-25(18-12-16(29)7-10-19(18)27)23-20(28)13-22(31-24(23)26(32)33)21-4-2-3-11-30-21/h2-13,25H,14H2,1H3
InChIKeyPVZGATNVKGHDFF-UHFFFAOYSA-N
MW494.35 g/mol
LogP6.34
Rot. Bonds5

About 4-chloro-5-(2-chloro-5-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-2-pyridin-2-yl-5H-pyrrolo[3,4-b]pyridin-7-one

4-chloro-5-(2-chloro-5-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-2-pyridin-2-yl-5H-pyrrolo[3,4-b]pyridin-7-one (PubChem CID 175905127) has the molecular formula C26H18Cl2FN3O2 and a molecular weight of 494.35 g/mol. Its IUPAC name is 4-chloro-5-(2-chloro-5-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-2-pyridin-2-yl-5H-pyrrolo[3,4-b]pyridin-7-one.

Molecular Properties

Compound Name4-chloro-5-(2-chloro-5-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-2-pyridin-2-yl-5H-pyrrolo[3,4-b]pyridin-7-one
PubChem CID175905127
Molecular FormulaC26H18Cl2FN3O2
Molecular Weight494.35 g/mol
Exact Mass493.08
IUPAC Name4-chloro-5-(2-chloro-5-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-2-pyridin-2-yl-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCOc1ccc(CN2C(=O)c3nc(-c4ccccn4)cc(Cl)c3C2c2cc(F)ccc2Cl)cc1
InChIInChI=1S/C26H18Cl2FN3O2/c1-34-17-8-5-15(6-9-17)14-32-25(18-12-16(29)7-10-19(18)27)23-20(28)13-22(31-24(23)26(32)33)21-4-2-3-11-30-21/h2-13,25H,14H2,1H3
InChIKeyPVZGATNVKGHDFF-UHFFFAOYSA-N
XLogP6.34
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.35
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-1,9-dihydropyrrolo[3,4-h]quinazoline-2,7-dione
CID 168908262
7-amino-1-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylic acid
CID 171545159
6-bromo-7-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-3,7-dihydropyrrolo[3,4-h][1,2,3]benzotriazine-4,9-dione
CID 176899978
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590275
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590215
3-(4-chlorophenyl)-4-(3-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857859
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590238
4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 166822289
6-bromo-3-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1-(oxomethylidene)-3H-isoindole-4-carboxylic acid
CID 176518615
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628407
3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857754
N-[3-(2-chloro-5-fluorophenyl)-9-fluoro-2-[(4-methoxyphenyl)methyl]-6-(methylamino)-1-oxo-3H-pyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 171545149

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(2-chloro-5-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-2-pyridin-2-yl-5H-pyrrolo[3,4-b]pyridin-7-one?
The IUPAC name of 4-chloro-5-(2-chloro-5-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-2-pyridin-2-yl-5H-pyrrolo[3,4-b]pyridin-7-one (CID 175905127) is 4-chloro-5-(2-chloro-5-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-2-pyridin-2-yl-5H-pyrrolo[3,4-b]pyridin-7-one.
What is the SMILES notation for 4-chloro-5-(2-chloro-5-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-2-pyridin-2-yl-5H-pyrrolo[3,4-b]pyridin-7-one?
The canonical SMILES for 4-chloro-5-(2-chloro-5-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-2-pyridin-2-yl-5H-pyrrolo[3,4-b]pyridin-7-one is COc1ccc(CN2C(=O)c3nc(-c4ccccn4)cc(Cl)c3C2c2cc(F)ccc2Cl)cc1.
What is the InChIKey of 4-chloro-5-(2-chloro-5-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-2-pyridin-2-yl-5H-pyrrolo[3,4-b]pyridin-7-one?
The InChIKey is PVZGATNVKGHDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2FN3O2/c1-34-17-8-5-15(6-9-17)14-32-25(18-12-16(29)7-10-19(18)27)23-20(28)13-22(31-24(23)26(32)33)21-4-2-3-11-30-21/h2-13,25H,14H2,1H3.
What are the key properties of 4-chloro-5-(2-chloro-5-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-2-pyridin-2-yl-5H-pyrrolo[3,4-b]pyridin-7-one?
4-chloro-5-(2-chloro-5-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-2-pyridin-2-yl-5H-pyrrolo[3,4-b]pyridin-7-one has a molecular weight of 494.35 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(2-chloro-5-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-2-pyridin-2-yl-5H-pyrrolo[3,4-b]pyridin-7-one is sourced from PubChem (CID 175905127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).