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

C22H20F3N5O3 — CID 53327231

IUPAC4-cyclopropyl-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1cc(-c2cc(C3CC3)c3c(n2)CN(c2cnn(CC(F)(F)F)c2)C3=O)cnc1OC
InChIInChI=1S/C22H20F3N5O3/c1-32-18-5-13(7-26-20(18)33-2)16-6-15(12-3-4-12)19-17(28-16)10-30(21(19)31)14-8-27-29(9-14)11-22(23,24)25/h5-9,12H,3-4,10-11H2,1-2H3
InChIKeyOOHXIFCMSIRIAJ-UHFFFAOYSA-N
MW459.43 g/mol
LogP3.96
Rot. Bonds6

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

4-cyclopropyl-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 53327231) has the molecular formula C22H20F3N5O3 and a molecular weight of 459.43 g/mol. Its IUPAC name is 4-cyclopropyl-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 Name4-cyclopropyl-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID53327231
Molecular FormulaC22H20F3N5O3
Molecular Weight459.43 g/mol
Exact Mass459.15
IUPAC Name4-cyclopropyl-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1cc(-c2cc(C3CC3)c3c(n2)CN(c2cnn(CC(F)(F)F)c2)C3=O)cnc1OC
InChIInChI=1S/C22H20F3N5O3/c1-32-18-5-13(7-26-20(18)33-2)16-6-15(12-3-4-12)19-17(28-16)10-30(21(19)31)14-8-27-29(9-14)11-22(23,24)25/h5-9,12H,3-4,10-11H2,1-2H3
InChIKeyOOHXIFCMSIRIAJ-UHFFFAOYSA-N
XLogP3.96
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-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 4-cyclopropyl-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 53327231) is 4-cyclopropyl-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 4-cyclopropyl-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 4-cyclopropyl-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(-c2cc(C3CC3)c3c(n2)CN(c2cnn(CC(F)(F)F)c2)C3=O)cnc1OC.
What is the InChIKey of 4-cyclopropyl-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 OOHXIFCMSIRIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3/c1-32-18-5-13(7-26-20(18)33-2)16-6-15(12-3-4-12)19-17(28-16)10-30(21(19)31)14-8-27-29(9-14)11-22(23,24)25/h5-9,12H,3-4,10-11H2,1-2H3.
What are the key properties of 4-cyclopropyl-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
4-cyclopropyl-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 459.43 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-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 53327231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).