2-(2,4-dimethoxyphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol

C21H19F3N4O3 — CID 137104275

IUPAC2-(2,4-dimethoxyphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1ccc(-c2cc(C)c3c(O)n(-c4cnn(CC(F)(F)F)c4)cc3n2)c(OC)c1
InChIInChI=1S/C21H19F3N4O3/c1-12-6-16(15-5-4-14(30-2)7-18(15)31-3)26-17-10-28(20(29)19(12)17)13-8-25-27(9-13)11-21(22,23)24/h4-10,29H,11H2,1-3H3
InChIKeyQETPIZWIHAONGS-UHFFFAOYSA-N
MW432.40 g/mol
LogP4.48
Rot. Bonds5

About 2-(2,4-dimethoxyphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol

2-(2,4-dimethoxyphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137104275) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is 2-(2,4-dimethoxyphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

Compound Name2-(2,4-dimethoxyphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
PubChem CID137104275
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name2-(2,4-dimethoxyphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1ccc(-c2cc(C)c3c(O)n(-c4cnn(CC(F)(F)F)c4)cc3n2)c(OC)c1
InChIInChI=1S/C21H19F3N4O3/c1-12-6-16(15-5-4-14(30-2)7-18(15)31-3)26-17-10-28(20(29)19(12)17)13-8-25-27(9-13)11-21(22,23)24/h4-10,29H,11H2,1-3H3
InChIKeyQETPIZWIHAONGS-UHFFFAOYSA-N
XLogP4.48
TPSA74.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

US10034861, Example 165
CID 132273284
1,1,1-Trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-pyrazolo[1,5-a]pyridin-2-ylmethylpentan-2-ol
CID 46938915
US9725449, Example 282
CID 138403658
US9725449, Example 345
CID 138403676
7-methoxy-1-methyl-9-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole
CID 155534258
9-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole
CID 155539010
9-[[1-[(E)-3-(3-fluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole
CID 155545926
7-methoxy-9-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole
CID 155561231
9-[[1-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole
CID 155563269
US11072585, Example 49
CID 122516844
US9725449, Example 281
CID 138403657
US11530210, Example 72
CID 155389479

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxyphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol?
The IUPAC name of 2-(2,4-dimethoxyphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol (CID 137104275) is 2-(2,4-dimethoxyphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol.
What is the SMILES notation for 2-(2,4-dimethoxyphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol?
The canonical SMILES for 2-(2,4-dimethoxyphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol is COc1ccc(-c2cc(C)c3c(O)n(-c4cnn(CC(F)(F)F)c4)cc3n2)c(OC)c1.
What is the InChIKey of 2-(2,4-dimethoxyphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol?
The InChIKey is QETPIZWIHAONGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-12-6-16(15-5-4-14(30-2)7-18(15)31-3)26-17-10-28(20(29)19(12)17)13-8-25-27(9-13)11-21(22,23)24/h4-10,29H,11H2,1-3H3.
What are the key properties of 2-(2,4-dimethoxyphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol?
2-(2,4-dimethoxyphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 432.40 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxyphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137104275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).