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

C20H18F3N5O3 — CID 137122359

IUPAC2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1cc(-c2ccc3c(O)n(-c4ccn(CC(F)(F)F)n4)c(C)c3n2)cnc1OC
InChIInChI=1S/C20H18F3N5O3/c1-11-17-13(19(29)28(11)16-6-7-27(26-16)10-20(21,22)23)4-5-14(25-17)12-8-15(30-2)18(31-3)24-9-12/h4-9,29H,10H2,1-3H3
InChIKeyHAXSFPUBNRAJJD-UHFFFAOYSA-N
MW433.39 g/mol
LogP3.88
Rot. Bonds5

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

2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137122359) has the molecular formula C20H18F3N5O3 and a molecular weight of 433.39 g/mol. Its IUPAC name is 2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

Compound Name2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[3,4-b]pyridin-5-ol
PubChem CID137122359
Molecular FormulaC20H18F3N5O3
Molecular Weight433.39 g/mol
Exact Mass433.14
IUPAC Name2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1cc(-c2ccc3c(O)n(-c4ccn(CC(F)(F)F)n4)c(C)c3n2)cnc1OC
InChIInChI=1S/C20H18F3N5O3/c1-11-17-13(19(29)28(11)16-6-7-27(26-16)10-20(21,22)23)4-5-14(25-17)12-8-15(30-2)18(31-3)24-9-12/h4-9,29H,10H2,1-3H3
InChIKeyHAXSFPUBNRAJJD-UHFFFAOYSA-N
XLogP3.88
TPSA87.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.88
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-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[3,4-b]pyridin-5-ol?
The IUPAC name of 2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[3,4-b]pyridin-5-ol (CID 137122359) is 2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[3,4-b]pyridin-5-ol.
What is the SMILES notation for 2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[3,4-b]pyridin-5-ol?
The canonical SMILES for 2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[3,4-b]pyridin-5-ol is COc1cc(-c2ccc3c(O)n(-c4ccn(CC(F)(F)F)n4)c(C)c3n2)cnc1OC.
What is the InChIKey of 2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[3,4-b]pyridin-5-ol?
The InChIKey is HAXSFPUBNRAJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3/c1-11-17-13(19(29)28(11)16-6-7-27(26-16)10-20(21,22)23)4-5-14(25-17)12-8-15(30-2)18(31-3)24-9-12/h4-9,29H,10H2,1-3H3.
What are the key properties of 2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[3,4-b]pyridin-5-ol?
2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 433.39 g/mol, XLogP of 3.88, 5 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-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137122359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).