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

C21H18F2N4O4 — CID 88570845

IUPAC6-[1-(2,2-difluoroethyl)-2-oxo-4-pyridinyl]-2-(5,6-dimethoxy-3-pyridinyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1cc(-c2ccc3c(n2)CN(c2ccn(CC(F)F)c(=O)c2)C3=O)cnc1OC
InChIInChI=1S/C21H18F2N4O4/c1-30-17-7-12(9-24-20(17)31-2)15-4-3-14-16(25-15)10-27(21(14)29)13-5-6-26(11-18(22)23)19(28)8-13/h3-9,18H,10-11H2,1-2H3
InChIKeyACHSSYBMYCNTSZ-UHFFFAOYSA-N
MW428.40 g/mol
LogP2.75
Rot. Bonds6

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

6-[1-(2,2-difluoroethyl)-2-oxo-4-pyridinyl]-2-(5,6-dimethoxy-3-pyridinyl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 88570845) has the molecular formula C21H18F2N4O4 and a molecular weight of 428.40 g/mol. Its IUPAC name is 6-[1-(2,2-difluoroethyl)-2-oxo-4-pyridinyl]-2-(5,6-dimethoxy-3-pyridinyl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-[1-(2,2-difluoroethyl)-2-oxo-4-pyridinyl]-2-(5,6-dimethoxy-3-pyridinyl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID88570845
Molecular FormulaC21H18F2N4O4
Molecular Weight428.40 g/mol
Exact Mass428.13
IUPAC Name6-[1-(2,2-difluoroethyl)-2-oxo-4-pyridinyl]-2-(5,6-dimethoxy-3-pyridinyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1cc(-c2ccc3c(n2)CN(c2ccn(CC(F)F)c(=O)c2)C3=O)cnc1OC
InChIInChI=1S/C21H18F2N4O4/c1-30-17-7-12(9-24-20(17)31-2)15-4-3-14-16(25-15)10-27(21(14)29)13-5-6-26(11-18(22)23)19(28)8-13/h3-9,18H,10-11H2,1-2H3
InChIKeyACHSSYBMYCNTSZ-UHFFFAOYSA-N
XLogP2.75
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrazol-1-yl]propanenitrile
CID 53327579
2-(5,6-dimethoxy-3-pyridinyl)-6-[1-[2-hydroxy-1-(trifluoromethyl)cyclopropyl]pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 162589384
2-(5,6-dimethoxy-3-pyridinyl)-6-[1-[(5-oxooxolan-2-yl)methyl]pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 160587471
4-(azetidin-1-yl)-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 53327318
2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 66743331
2-(5,6-dimethoxy-3-pyridinyl)-6-(5-methanimidoyl-3-pyridinyl)-4-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 131995238
5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one
CID 137148201
2-(6-ethoxy-5-methoxy-3-pyridinyl)-4-methyl-6-(1H-pyrazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 131995079
6-(2-but-3-yn-2-yl-4-pyridinyl)-2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 88573822
(7S)-2-(6-ethoxy-5-methoxy-3-pyridinyl)-7-methyl-6-(1H-pyrazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 131995080
(7R)-2-(6-ethoxy-5-methoxy-3-pyridinyl)-7-methyl-6-(1H-pyrazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 155106893
2-(5,6-dimethoxy-3-pyridinyl)-4-methyl-6-(4-methylpenta-1,3-dien-2-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 131995087

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,2-difluoroethyl)-2-oxo-4-pyridinyl]-2-(5,6-dimethoxy-3-pyridinyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-[1-(2,2-difluoroethyl)-2-oxo-4-pyridinyl]-2-(5,6-dimethoxy-3-pyridinyl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 88570845) is 6-[1-(2,2-difluoroethyl)-2-oxo-4-pyridinyl]-2-(5,6-dimethoxy-3-pyridinyl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-[1-(2,2-difluoroethyl)-2-oxo-4-pyridinyl]-2-(5,6-dimethoxy-3-pyridinyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-[1-(2,2-difluoroethyl)-2-oxo-4-pyridinyl]-2-(5,6-dimethoxy-3-pyridinyl)-7H-pyrrolo[3,4-b]pyridin-5-one is COc1cc(-c2ccc3c(n2)CN(c2ccn(CC(F)F)c(=O)c2)C3=O)cnc1OC.
What is the InChIKey of 6-[1-(2,2-difluoroethyl)-2-oxo-4-pyridinyl]-2-(5,6-dimethoxy-3-pyridinyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is ACHSSYBMYCNTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O4/c1-30-17-7-12(9-24-20(17)31-2)15-4-3-14-16(25-15)10-27(21(14)29)13-5-6-26(11-18(22)23)19(28)8-13/h3-9,18H,10-11H2,1-2H3.
What are the key properties of 6-[1-(2,2-difluoroethyl)-2-oxo-4-pyridinyl]-2-(5,6-dimethoxy-3-pyridinyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
6-[1-(2,2-difluoroethyl)-2-oxo-4-pyridinyl]-2-(5,6-dimethoxy-3-pyridinyl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 428.40 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,2-difluoroethyl)-2-oxo-4-pyridinyl]-2-(5,6-dimethoxy-3-pyridinyl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 88570845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).