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

C21H20F3N5O3 — CID 66743407

IUPAC2-(5,6-dimethoxy-3-pyridinyl)-4-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCc1cc(-c2cnc(OC)c(OC)c2)nc2c1C(=O)N(c1cnn(CC(F)(F)F)c1)C2
InChIInChI=1S/C21H20F3N5O3/c1-4-12-5-15(13-6-17(31-2)19(32-3)25-7-13)27-16-10-29(20(30)18(12)16)14-8-26-28(9-14)11-21(22,23)24/h5-9H,4,10-11H2,1-3H3
InChIKeyMRXGXJMBHSUWRB-UHFFFAOYSA-N
MW447.42 g/mol
LogP3.64
Rot. Bonds6

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

2-(5,6-dimethoxy-3-pyridinyl)-4-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 66743407) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is 2-(5,6-dimethoxy-3-pyridinyl)-4-ethyl-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)-4-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID66743407
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC Name2-(5,6-dimethoxy-3-pyridinyl)-4-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCc1cc(-c2cnc(OC)c(OC)c2)nc2c1C(=O)N(c1cnn(CC(F)(F)F)c1)C2
InChIInChI=1S/C21H20F3N5O3/c1-4-12-5-15(13-6-17(31-2)19(32-3)25-7-13)27-16-10-29(20(30)18(12)16)14-8-26-28(9-14)11-21(22,23)24/h5-9H,4,10-11H2,1-3H3
InChIKeyMRXGXJMBHSUWRB-UHFFFAOYSA-N
XLogP3.64
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 53.64
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)-4-ethyl-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)-4-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 66743407) is 2-(5,6-dimethoxy-3-pyridinyl)-4-ethyl-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)-4-ethyl-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)-4-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is CCc1cc(-c2cnc(OC)c(OC)c2)nc2c1C(=O)N(c1cnn(CC(F)(F)F)c1)C2.
What is the InChIKey of 2-(5,6-dimethoxy-3-pyridinyl)-4-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is MRXGXJMBHSUWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c1-4-12-5-15(13-6-17(31-2)19(32-3)25-7-13)27-16-10-29(20(30)18(12)16)14-8-26-28(9-14)11-21(22,23)24/h5-9H,4,10-11H2,1-3H3.
What are the key properties of 2-(5,6-dimethoxy-3-pyridinyl)-4-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
2-(5,6-dimethoxy-3-pyridinyl)-4-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 447.42 g/mol, XLogP of 3.64, 6 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)-4-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 66743407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).