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

C19H16F3N5O3 — CID 53327629

IUPAC2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1cc(-c2ccc3c(n2)CN(c2cnn(CC(F)(F)F)c2)C3=O)cnc1OC
InChIInChI=1S/C19H16F3N5O3/c1-29-16-5-11(6-23-17(16)30-2)14-4-3-13-15(25-14)9-27(18(13)28)12-7-24-26(8-12)10-19(20,21)22/h3-8H,9-10H2,1-2H3
InChIKeyGLWSESBEVRFPJN-UHFFFAOYSA-N
MW419.36 g/mol
LogP3.08
Rot. Bonds5

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

2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 53327629) has the molecular formula C19H16F3N5O3 and a molecular weight of 419.36 g/mol. Its IUPAC name is 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID53327629
Molecular FormulaC19H16F3N5O3
Molecular Weight419.36 g/mol
Exact Mass419.12
IUPAC Name2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1cc(-c2ccc3c(n2)CN(c2cnn(CC(F)(F)F)c2)C3=O)cnc1OC
InChIInChI=1S/C19H16F3N5O3/c1-29-16-5-11(6-23-17(16)30-2)14-4-3-13-15(25-14)9-27(18(13)28)12-7-24-26(8-12)10-19(20,21)22/h3-8H,9-10H2,1-2H3
InChIKeyGLWSESBEVRFPJN-UHFFFAOYSA-N
XLogP3.08
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 53327629) is 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1cc(-c2ccc3c(n2)CN(c2cnn(CC(F)(F)F)c2)C3=O)cnc1OC.
What is the InChIKey of 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is GLWSESBEVRFPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O3/c1-29-16-5-11(6-23-17(16)30-2)14-4-3-13-15(25-14)9-27(18(13)28)12-7-24-26(8-12)10-19(20,21)22/h3-8H,9-10H2,1-2H3.
What are the key properties of 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 419.36 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 53327629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).