2-(5,6-dimethoxy-3-pyridinyl)-7-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol

C21H20F3N5O3 — CID 137029765

IUPAC2-(5,6-dimethoxy-3-pyridinyl)-7-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
SMILESCCc1c2nc(-c3cnc(OC)c(OC)c3)ccc2c(O)n1-c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C21H20F3N5O3/c1-4-16-18-14(20(30)29(16)13-9-26-28(10-13)11-21(22,23)24)5-6-15(27-18)12-7-17(31-2)19(32-3)25-8-12/h5-10,30H,4,11H2,1-3H3
InChIKeyHWUPZNZPQMZACP-UHFFFAOYSA-N
MW447.42 g/mol
LogP4.13
Rot. Bonds6

About 2-(5,6-dimethoxy-3-pyridinyl)-7-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol

2-(5,6-dimethoxy-3-pyridinyl)-7-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137029765) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is 2-(5,6-dimethoxy-3-pyridinyl)-7-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

Compound Name2-(5,6-dimethoxy-3-pyridinyl)-7-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
PubChem CID137029765
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC Name2-(5,6-dimethoxy-3-pyridinyl)-7-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
SMILESCCc1c2nc(-c3cnc(OC)c(OC)c3)ccc2c(O)n1-c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C21H20F3N5O3/c1-4-16-18-14(20(30)29(16)13-9-26-28(10-13)11-21(22,23)24)5-6-15(27-18)12-7-17(31-2)19(32-3)25-8-12/h5-10,30H,4,11H2,1-3H3
InChIKeyHWUPZNZPQMZACP-UHFFFAOYSA-N
XLogP4.13
TPSA87.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethoxy-3-pyridinyl)-7-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol?
The IUPAC name of 2-(5,6-dimethoxy-3-pyridinyl)-7-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol (CID 137029765) is 2-(5,6-dimethoxy-3-pyridinyl)-7-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol.
What is the SMILES notation for 2-(5,6-dimethoxy-3-pyridinyl)-7-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol?
The canonical SMILES for 2-(5,6-dimethoxy-3-pyridinyl)-7-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol is CCc1c2nc(-c3cnc(OC)c(OC)c3)ccc2c(O)n1-c1cnn(CC(F)(F)F)c1.
What is the InChIKey of 2-(5,6-dimethoxy-3-pyridinyl)-7-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol?
The InChIKey is HWUPZNZPQMZACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c1-4-16-18-14(20(30)29(16)13-9-26-28(10-13)11-21(22,23)24)5-6-15(27-18)12-7-17(31-2)19(32-3)25-8-12/h5-10,30H,4,11H2,1-3H3.
What are the key properties of 2-(5,6-dimethoxy-3-pyridinyl)-7-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol?
2-(5,6-dimethoxy-3-pyridinyl)-7-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 447.42 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethoxy-3-pyridinyl)-7-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137029765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).