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

C20H16ClF3N4O2 — CID 137169657

IUPAC2-(4-chloro-3-methoxyphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1cc(-c2cc(C)c3c(O)n(-c4cnn(CC(F)(F)F)c4)cc3n2)ccc1Cl
InChIInChI=1S/C20H16ClF3N4O2/c1-11-5-15(12-3-4-14(21)17(6-12)30-2)26-16-9-28(19(29)18(11)16)13-7-25-27(8-13)10-20(22,23)24/h3-9,29H,10H2,1-2H3
InChIKeyBWZILUPXQQZDTF-UHFFFAOYSA-N
MW436.82 g/mol
LogP5.13
Rot. Bonds4

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

2-(4-chloro-3-methoxyphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137169657) has the molecular formula C20H16ClF3N4O2 and a molecular weight of 436.82 g/mol. Its IUPAC name is 2-(4-chloro-3-methoxyphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

Compound Name2-(4-chloro-3-methoxyphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
PubChem CID137169657
Molecular FormulaC20H16ClF3N4O2
Molecular Weight436.82 g/mol
Exact Mass436.09
IUPAC Name2-(4-chloro-3-methoxyphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1cc(-c2cc(C)c3c(O)n(-c4cnn(CC(F)(F)F)c4)cc3n2)ccc1Cl
InChIInChI=1S/C20H16ClF3N4O2/c1-11-5-15(12-3-4-14(21)17(6-12)30-2)26-16-9-28(19(29)18(11)16)13-7-25-27(8-13)10-20(22,23)24/h3-9,29H,10H2,1-2H3
InChIKeyBWZILUPXQQZDTF-UHFFFAOYSA-N
XLogP5.13
TPSA65.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.82
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-methoxy-6-(2-propoxyethoxy)-3-pyridinyl]-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
CID 137028967
2-(5,6-dimethoxy-3-pyridinyl)-6-(5-ethoxy-3-pyridinyl)-4-methylpyrrolo[3,4-b]pyridin-5-ol
CID 137147847
6-(6-butoxy-3-pyridinyl)-2-(5,6-dimethoxy-3-pyridinyl)-4-methylpyrrolo[3,4-b]pyridin-5-ol
CID 137094816
2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-diol
CID 137119279
2-(5,6-dimethoxy-3-pyridinyl)-6-[1-[2-(5-methylpyrazol-1-yl)ethyl]pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
CID 137167251
2-(5,6-dimethoxy-3-pyridinyl)-6-(1-ethylpyrazol-4-yl)pyrrolo[3,4-b]pyridin-5-ol
CID 137099852
2-(5,6-dimethoxy-3-pyridinyl)-7-ethoxy-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
CID 137117667
2-(5-ethoxy-6-methoxy-3-pyridinyl)-4-methyl-6-(1,2-oxazol-3-yl)pyrrolo[3,4-b]pyridin-5-ol
CID 137095555
2-(5,6-dimethoxy-3-pyridinyl)-6-(5-ethyl-1-methylpyrazol-3-yl)-4-methylpyrrolo[3,4-b]pyridin-5-ol
CID 137092513
2-(5,6-dimethoxy-3-pyridinyl)-4-methyl-6-(1,3-thiazol-2-yl)pyrrolo[3,4-b]pyridin-5-ol
CID 137061267
2-(5,6-dimethoxy-3-pyridinyl)-6-[1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
CID 137095258
2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
CID 137079102

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methoxyphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol?
The IUPAC name of 2-(4-chloro-3-methoxyphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol (CID 137169657) is 2-(4-chloro-3-methoxyphenyl)-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-(4-chloro-3-methoxyphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol?
The canonical SMILES for 2-(4-chloro-3-methoxyphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol is COc1cc(-c2cc(C)c3c(O)n(-c4cnn(CC(F)(F)F)c4)cc3n2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methoxyphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol?
The InChIKey is BWZILUPXQQZDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O2/c1-11-5-15(12-3-4-14(21)17(6-12)30-2)26-16-9-28(19(29)18(11)16)13-7-25-27(8-13)10-20(22,23)24/h3-9,29H,10H2,1-2H3.
What are the key properties of 2-(4-chloro-3-methoxyphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol?
2-(4-chloro-3-methoxyphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 436.82 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methoxyphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137169657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).