4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7-methylpyrrolo[3,4-b]pyridin-5-ol

C23H19ClF2N2O3 — CID 137099292

IUPAC4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7-methylpyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1ccc(Cn2c(C)c3nc(-c4c(F)cccc4F)cc(Cl)c3c2O)c(OC)c1
InChIInChI=1S/C23H19ClF2N2O3/c1-12-22-20(15(24)10-18(27-22)21-16(25)5-4-6-17(21)26)23(29)28(12)11-13-7-8-14(30-2)9-19(13)31-3/h4-10,29H,11H2,1-3H3
InChIKeyYFWUPJNDKNTQEO-UHFFFAOYSA-N
MW444.87 g/mol
LogP5.71
Rot. Bonds5

About 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7-methylpyrrolo[3,4-b]pyridin-5-ol

4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7-methylpyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137099292) has the molecular formula C23H19ClF2N2O3 and a molecular weight of 444.87 g/mol. Its IUPAC name is 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7-methylpyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

Compound Name4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7-methylpyrrolo[3,4-b]pyridin-5-ol
PubChem CID137099292
Molecular FormulaC23H19ClF2N2O3
Molecular Weight444.87 g/mol
Exact Mass444.11
IUPAC Name4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7-methylpyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1ccc(Cn2c(C)c3nc(-c4c(F)cccc4F)cc(Cl)c3c2O)c(OC)c1
InChIInChI=1S/C23H19ClF2N2O3/c1-12-22-20(15(24)10-18(27-22)21-16(25)5-4-6-17(21)26)23(29)28(12)11-13-7-8-14(30-2)9-19(13)31-3/h4-10,29H,11H2,1-3H3
InChIKeyYFWUPJNDKNTQEO-UHFFFAOYSA-N
XLogP5.71
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.87
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(2,4-Dimethoxyphenyl)-3-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-c]pyridine
CID 177651457
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
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
(S)-2-[5-(2-methoxy-4-trifluoromethoxy-phenyl)-3,6-dimethyl-pyrrolo[3,2-b]pyridin-1-yl]-butan-1-ol
CID 58702808
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
1-((S)-1-chloromethyl-propyl)-5-(2-methoxy-4-trifluoromethoxy-phenyl)-3,6-dimethyl-1H-pyrrolo[3,2-b]pyridine
CID 58702959
1-(1-Chlorobutan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine
CID 58702993
2-[5-[2-Methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butan-1-ol
CID 58703062
5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethyl-1-[(2S)-1-piperidin-1-ylbutan-2-yl]pyrrolo[3,2-b]pyridine
CID 58703083
(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]-N,N-dimethylbutan-1-amine
CID 58703169

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7-methylpyrrolo[3,4-b]pyridin-5-ol?
The IUPAC name of 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7-methylpyrrolo[3,4-b]pyridin-5-ol (CID 137099292) is 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7-methylpyrrolo[3,4-b]pyridin-5-ol.
What is the SMILES notation for 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7-methylpyrrolo[3,4-b]pyridin-5-ol?
The canonical SMILES for 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7-methylpyrrolo[3,4-b]pyridin-5-ol is COc1ccc(Cn2c(C)c3nc(-c4c(F)cccc4F)cc(Cl)c3c2O)c(OC)c1.
What is the InChIKey of 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7-methylpyrrolo[3,4-b]pyridin-5-ol?
The InChIKey is YFWUPJNDKNTQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N2O3/c1-12-22-20(15(24)10-18(27-22)21-16(25)5-4-6-17(21)26)23(29)28(12)11-13-7-8-14(30-2)9-19(13)31-3/h4-10,29H,11H2,1-3H3.
What are the key properties of 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7-methylpyrrolo[3,4-b]pyridin-5-ol?
4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7-methylpyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 444.87 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7-methylpyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137099292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).