4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-2-yl]-3,5-difluorobenzonitrile

C23H16ClF2N3O3 — CID 137120384

IUPAC4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-2-yl]-3,5-difluorobenzonitrile
SMILESCOc1ccc(Cn2cc3nc(-c4c(F)cc(C#N)cc4F)cc(Cl)c3c2O)c(OC)c1
InChIInChI=1S/C23H16ClF2N3O3/c1-31-14-4-3-13(20(7-14)32-2)10-29-11-19-21(23(29)30)15(24)8-18(28-19)22-16(25)5-12(9-27)6-17(22)26/h3-8,11,30H,10H2,1-2H3
InChIKeyVATMCEKNDJKDOS-UHFFFAOYSA-N
MW455.85 g/mol
LogP5.28
Rot. Bonds5

About 4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-2-yl]-3,5-difluorobenzonitrile

4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-2-yl]-3,5-difluorobenzonitrile (PubChem CID 137120384) has the molecular formula C23H16ClF2N3O3 and a molecular weight of 455.85 g/mol. Its IUPAC name is 4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-2-yl]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-2-yl]-3,5-difluorobenzonitrile
PubChem CID137120384
Molecular FormulaC23H16ClF2N3O3
Molecular Weight455.85 g/mol
Exact Mass455.08
IUPAC Name4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-2-yl]-3,5-difluorobenzonitrile
SMILESCOc1ccc(Cn2cc3nc(-c4c(F)cc(C#N)cc4F)cc(Cl)c3c2O)c(OC)c1
InChIInChI=1S/C23H16ClF2N3O3/c1-31-14-4-3-13(20(7-14)32-2)10-29-11-19-21(23(29)30)15(24)8-18(28-19)22-16(25)5-12(9-27)6-17(22)26/h3-8,11,30H,10H2,1-2H3
InChIKeyVATMCEKNDJKDOS-UHFFFAOYSA-N
XLogP5.28
TPSA80.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.85
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-2-yl]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-2-yl]-3,5-difluorobenzonitrile (CID 137120384) is 4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-2-yl]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-2-yl]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-2-yl]-3,5-difluorobenzonitrile is COc1ccc(Cn2cc3nc(-c4c(F)cc(C#N)cc4F)cc(Cl)c3c2O)c(OC)c1.
What is the InChIKey of 4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-2-yl]-3,5-difluorobenzonitrile?
The InChIKey is VATMCEKNDJKDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF2N3O3/c1-31-14-4-3-13(20(7-14)32-2)10-29-11-19-21(23(29)30)15(24)8-18(28-19)22-16(25)5-12(9-27)6-17(22)26/h3-8,11,30H,10H2,1-2H3.
What are the key properties of 4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-2-yl]-3,5-difluorobenzonitrile?
4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-2-yl]-3,5-difluorobenzonitrile has a molecular weight of 455.85 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-2-yl]-3,5-difluorobenzonitrile is sourced from PubChem (CID 137120384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).