4-chloro-2-(2-chloro-6-fluorophenyl)-6-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol

C21H15Cl2FN2O3 — CID 137167166

IUPAC4-chloro-2-(2-chloro-6-fluorophenyl)-6-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1ccc(Cn2cc3nc(-c4c(F)cccc4Cl)cc(Cl)c3c2O)c(O)c1
InChIInChI=1S/C21H15Cl2FN2O3/c1-29-12-6-5-11(18(27)7-12)9-26-10-17-20(21(26)28)14(23)8-16(25-17)19-13(22)3-2-4-15(19)24/h2-8,10,27-28H,9H2,1H3
InChIKeyFWQVWGHGTIOVOT-UHFFFAOYSA-N
MW433.27 g/mol
LogP5.62
Rot. Bonds4

About 4-chloro-2-(2-chloro-6-fluorophenyl)-6-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol

4-chloro-2-(2-chloro-6-fluorophenyl)-6-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137167166) has the molecular formula C21H15Cl2FN2O3 and a molecular weight of 433.27 g/mol. Its IUPAC name is 4-chloro-2-(2-chloro-6-fluorophenyl)-6-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

Compound Name4-chloro-2-(2-chloro-6-fluorophenyl)-6-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol
PubChem CID137167166
Molecular FormulaC21H15Cl2FN2O3
Molecular Weight433.27 g/mol
Exact Mass432.04
IUPAC Name4-chloro-2-(2-chloro-6-fluorophenyl)-6-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1ccc(Cn2cc3nc(-c4c(F)cccc4Cl)cc(Cl)c3c2O)c(O)c1
InChIInChI=1S/C21H15Cl2FN2O3/c1-29-12-6-5-11(18(27)7-12)9-26-10-17-20(21(26)28)14(23)8-16(25-17)19-13(22)3-2-4-15(19)24/h2-8,10,27-28H,9H2,1H3
InChIKeyFWQVWGHGTIOVOT-UHFFFAOYSA-N
XLogP5.62
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.27
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

7-(2,4-Dimethoxyphenyl)-3-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-c]pyridine
CID 177651457
7-(2,4-Dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3-phenylpyrrolo[2,3-c]pyridine
CID 177651878
3-Chloro-1-(1-methoxypropan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methylpyrrolo[3,2-b]pyridine
CID 11270321
5-[2-Methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridine
CID 11418322
5-[2-Methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-(1-pyrrolidin-1-ylbutan-2-yl)pyrrolo[3,2-b]pyridine
CID 11775567
1-[1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-6-(2-methoxyphenyl)pyrrolo[3,2-b]pyridine
CID 46235347
1-[1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-6-(2,6-dimethoxyphenyl)pyrrolo[3,2-b]pyridine
CID 58532303
1-[(2S)-1-(4,4-difluoropiperidin-1-yl)butan-2-yl]-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine
CID 58702726
3-Fluoro-1-((s)-2-methoxy-1-methyl-ethyl)-5-(2-methoxy-4-trifluoromethoxy-phenyl)-6-methyl-1h-pyrrolo[3,2-b]pyridine
CID 58702795
(S)-2-[5-(2-methoxy-4-trifluoromethoxy-phenyl)-3,6-dimethyl-pyrrolo[3,2-b]pyridin-1-yl]-butan-1-ol
CID 58702808
1-[(2S)-1-(3,3-dimethylpiperidin-1-yl)butan-2-yl]-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine
CID 58702918
3-chloro-1-((S)-2-methoxy-1-methyl-ethyl)-5-(2-methoxy-4-trifluoromethoxy-phenyl)-6-methyl-1H-pyrrolo[3,2-b]pyridine
CID 58702923

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-chloro-6-fluorophenyl)-6-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol?
The IUPAC name of 4-chloro-2-(2-chloro-6-fluorophenyl)-6-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol (CID 137167166) is 4-chloro-2-(2-chloro-6-fluorophenyl)-6-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol.
What is the SMILES notation for 4-chloro-2-(2-chloro-6-fluorophenyl)-6-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol?
The canonical SMILES for 4-chloro-2-(2-chloro-6-fluorophenyl)-6-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol is COc1ccc(Cn2cc3nc(-c4c(F)cccc4Cl)cc(Cl)c3c2O)c(O)c1.
What is the InChIKey of 4-chloro-2-(2-chloro-6-fluorophenyl)-6-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol?
The InChIKey is FWQVWGHGTIOVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2FN2O3/c1-29-12-6-5-11(18(27)7-12)9-26-10-17-20(21(26)28)14(23)8-16(25-17)19-13(22)3-2-4-15(19)24/h2-8,10,27-28H,9H2,1H3.
What are the key properties of 4-chloro-2-(2-chloro-6-fluorophenyl)-6-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol?
4-chloro-2-(2-chloro-6-fluorophenyl)-6-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 433.27 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-chloro-6-fluorophenyl)-6-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137167166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).