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

C22H19F3N4O4 — CID 137117453

IUPAC2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-6-[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1cc(-c2ccc3c(O)n(-c4cccc(C(O)C(F)(F)F)n4)c(C)c3n2)cnc1OC
InChIInChI=1S/C22H19F3N4O4/c1-11-18-13(7-8-14(28-18)12-9-16(32-2)20(33-3)26-10-12)21(31)29(11)17-6-4-5-15(27-17)19(30)22(23,24)25/h4-10,19,30-31H,1-3H3
InChIKeyZOAQASNINIGRBU-UHFFFAOYSA-N
MW460.41 g/mol
LogP4.11
Rot. Bonds5

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

2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-6-[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137117453) has the molecular formula C22H19F3N4O4 and a molecular weight of 460.41 g/mol. Its IUPAC name is 2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-6-[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

Compound Name2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-6-[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]pyrrolo[3,4-b]pyridin-5-ol
PubChem CID137117453
Molecular FormulaC22H19F3N4O4
Molecular Weight460.41 g/mol
Exact Mass460.14
IUPAC Name2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-6-[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1cc(-c2ccc3c(O)n(-c4cccc(C(O)C(F)(F)F)n4)c(C)c3n2)cnc1OC
InChIInChI=1S/C22H19F3N4O4/c1-11-18-13(7-8-14(28-18)12-9-16(32-2)20(33-3)26-10-12)21(31)29(11)17-6-4-5-15(27-17)19(30)22(23,24)25/h4-10,19,30-31H,1-3H3
InChIKeyZOAQASNINIGRBU-UHFFFAOYSA-N
XLogP4.11
TPSA102.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 54.11
H-Bond Donors ≤ 52
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-[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]pyrrolo[3,4-b]pyridin-5-ol?
The IUPAC name of 2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-6-[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]pyrrolo[3,4-b]pyridin-5-ol (CID 137117453) is 2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-6-[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]pyrrolo[3,4-b]pyridin-5-ol.
What is the SMILES notation for 2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-6-[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]pyrrolo[3,4-b]pyridin-5-ol?
The canonical SMILES for 2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-6-[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]pyrrolo[3,4-b]pyridin-5-ol is COc1cc(-c2ccc3c(O)n(-c4cccc(C(O)C(F)(F)F)n4)c(C)c3n2)cnc1OC.
What is the InChIKey of 2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-6-[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]pyrrolo[3,4-b]pyridin-5-ol?
The InChIKey is ZOAQASNINIGRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O4/c1-11-18-13(7-8-14(28-18)12-9-16(32-2)20(33-3)26-10-12)21(31)29(11)17-6-4-5-15(27-17)19(30)22(23,24)25/h4-10,19,30-31H,1-3H3.
What are the key properties of 2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-6-[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]pyrrolo[3,4-b]pyridin-5-ol?
2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-6-[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 460.41 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 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-[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137117453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).