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

C22H22F3N5O3 — CID 137023202

IUPAC2-(5,6-dimethoxy-3-pyridinyl)-6-[5-ethyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-methylpyrrolo[3,4-b]pyridin-5-ol
SMILESCCc1cc(-n2cc3nc(-c4cnc(OC)c(OC)c4)cc(C)c3c2O)nn1CC(F)(F)F
InChIInChI=1S/C22H22F3N5O3/c1-5-14-8-18(28-30(14)11-22(23,24)25)29-10-16-19(21(29)31)12(2)6-15(27-16)13-7-17(32-3)20(33-4)26-9-13/h6-10,31H,5,11H2,1-4H3
InChIKeyABLIDOYSFBBAEE-UHFFFAOYSA-N
MW461.44 g/mol
LogP4.44
Rot. Bonds6

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

2-(5,6-dimethoxy-3-pyridinyl)-6-[5-ethyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-methylpyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137023202) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is 2-(5,6-dimethoxy-3-pyridinyl)-6-[5-ethyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-methylpyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

Compound Name2-(5,6-dimethoxy-3-pyridinyl)-6-[5-ethyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-methylpyrrolo[3,4-b]pyridin-5-ol
PubChem CID137023202
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Name2-(5,6-dimethoxy-3-pyridinyl)-6-[5-ethyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-methylpyrrolo[3,4-b]pyridin-5-ol
SMILESCCc1cc(-n2cc3nc(-c4cnc(OC)c(OC)c4)cc(C)c3c2O)nn1CC(F)(F)F
InChIInChI=1S/C22H22F3N5O3/c1-5-14-8-18(28-30(14)11-22(23,24)25)29-10-16-19(21(29)31)12(2)6-15(27-16)13-7-17(32-3)20(33-4)26-9-13/h6-10,31H,5,11H2,1-4H3
InChIKeyABLIDOYSFBBAEE-UHFFFAOYSA-N
XLogP4.44
TPSA87.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 54.44
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)-6-[5-ethyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-methylpyrrolo[3,4-b]pyridin-5-ol?
The IUPAC name of 2-(5,6-dimethoxy-3-pyridinyl)-6-[5-ethyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-methylpyrrolo[3,4-b]pyridin-5-ol (CID 137023202) is 2-(5,6-dimethoxy-3-pyridinyl)-6-[5-ethyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-methylpyrrolo[3,4-b]pyridin-5-ol.
What is the SMILES notation for 2-(5,6-dimethoxy-3-pyridinyl)-6-[5-ethyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-methylpyrrolo[3,4-b]pyridin-5-ol?
The canonical SMILES for 2-(5,6-dimethoxy-3-pyridinyl)-6-[5-ethyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-methylpyrrolo[3,4-b]pyridin-5-ol is CCc1cc(-n2cc3nc(-c4cnc(OC)c(OC)c4)cc(C)c3c2O)nn1CC(F)(F)F.
What is the InChIKey of 2-(5,6-dimethoxy-3-pyridinyl)-6-[5-ethyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-methylpyrrolo[3,4-b]pyridin-5-ol?
The InChIKey is ABLIDOYSFBBAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c1-5-14-8-18(28-30(14)11-22(23,24)25)29-10-16-19(21(29)31)12(2)6-15(27-16)13-7-17(32-3)20(33-4)26-9-13/h6-10,31H,5,11H2,1-4H3.
What are the key properties of 2-(5,6-dimethoxy-3-pyridinyl)-6-[5-ethyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-methylpyrrolo[3,4-b]pyridin-5-ol?
2-(5,6-dimethoxy-3-pyridinyl)-6-[5-ethyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-methylpyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 461.44 g/mol, XLogP of 4.44, 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)-6-[5-ethyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-methylpyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137023202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).