1-[1-(2,2-difluoroethyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-2-methylpropan-1-one

C13H13F3N2O — CID 118442220

IUPAC1-[1-(2,2-difluoroethyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1cn(CC(F)F)c2ncc(F)cc12
InChIInChI=1S/C13H13F3N2O/c1-7(2)12(19)10-5-18(6-11(15)16)13-9(10)3-8(14)4-17-13/h3-5,7,11H,6H2,1-2H3
InChIKeyWVOUUBVITSBTOB-UHFFFAOYSA-N
MW270.25 g/mol
LogP3.28
Rot. Bonds4

About 1-[1-(2,2-difluoroethyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-2-methylpropan-1-one

1-[1-(2,2-difluoroethyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-2-methylpropan-1-one (PubChem CID 118442220) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-2-methylpropan-1-one
PubChem CID118442220
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name1-[1-(2,2-difluoroethyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1cn(CC(F)F)c2ncc(F)cc12
InChIInChI=1S/C13H13F3N2O/c1-7(2)12(19)10-5-18(6-11(15)16)13-9(10)3-8(14)4-17-13/h3-5,7,11H,6H2,1-2H3
InChIKeyWVOUUBVITSBTOB-UHFFFAOYSA-N
XLogP3.28
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridine
CID 139383710
1-[1-(2,2-difluoroethyl)-5-fluoroindol-3-yl]ethanone
CID 118447216
1-[3-(difluoromethyl)-1-pyrimidin-2-ylpyrazol-4-yl]-2-methylpropan-1-one
CID 170389350
1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one
CID 58180918
1-[2-(2,2-difluoroethyl)pyrazol-3-yl]-2-methylpropan-1-one
CID 118673436
1-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanone
CID 170093003
6-fluoro-1-heptan-3-yl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 22440980
2-methyl-1-[1-[(1R)-1,2,2,2-tetrafluoroethyl]pyrrolo[2,3-b]pyridin-3-yl]propan-1-one
CID 118442255
2-chloro-5-fluoro-N-[2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]benzamide
CID 53145176
1-[1-(2,2-difluoroethyl)indazol-3-yl]-2-methylpropan-1-one
CID 118442196
2-(5-fluoro-1-methylpyrrolo[2,3-b]pyridin-2-yl)acetic acid
CID 84780075
[(4-acetylpiperazin-1-yl)-(3-ethoxycarbonyl-6-fluoro-4-oxo-1,8-naphthyridin-1-yl)methyl]-ethyl-dimethylazanium
CID 159209853

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[1-(2,2-difluoroethyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-2-methylpropan-1-one (CID 118442220) is 1-[1-(2,2-difluoroethyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-2-methylpropan-1-one is CC(C)C(=O)c1cn(CC(F)F)c2ncc(F)cc12.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-2-methylpropan-1-one?
The InChIKey is WVOUUBVITSBTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c1-7(2)12(19)10-5-18(6-11(15)16)13-9(10)3-8(14)4-17-13/h3-5,7,11H,6H2,1-2H3.
What are the key properties of 1-[1-(2,2-difluoroethyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-2-methylpropan-1-one?
1-[1-(2,2-difluoroethyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-2-methylpropan-1-one has a molecular weight of 270.25 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 118442220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).