1-(3,3-difluoroazetidin-1-yl)-2-[6-(4-fluoro-2-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid

C20H16F6N4O3 — CID 155389970

IUPAC1-(3,3-difluoroazetidin-1-yl)-2-[6-(4-fluoro-2-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCc1cc(F)ccc1-c1cnc2cnn(CC(=O)N3CC(F)(F)C3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H15F3N4O.C2HF3O2/c1-11-4-13(19)2-3-14(11)12-5-16-15(22-6-12)7-23-25(16)8-17(26)24-9-18(20,21)10-24;3-2(4,5)1(6)7/h2-7H,8-10H2,1H3;(H,6,7)
InChIKeyCPUCCSBLLRABHT-UHFFFAOYSA-N
MW474.36 g/mol
LogP3.66
Rot. Bonds3

About 1-(3,3-difluoroazetidin-1-yl)-2-[6-(4-fluoro-2-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid

1-(3,3-difluoroazetidin-1-yl)-2-[6-(4-fluoro-2-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155389970) has the molecular formula C20H16F6N4O3 and a molecular weight of 474.36 g/mol. Its IUPAC name is 1-(3,3-difluoroazetidin-1-yl)-2-[6-(4-fluoro-2-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(3,3-difluoroazetidin-1-yl)-2-[6-(4-fluoro-2-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155389970
Molecular FormulaC20H16F6N4O3
Molecular Weight474.36 g/mol
Exact Mass474.11
IUPAC Name1-(3,3-difluoroazetidin-1-yl)-2-[6-(4-fluoro-2-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCc1cc(F)ccc1-c1cnc2cnn(CC(=O)N3CC(F)(F)C3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H15F3N4O.C2HF3O2/c1-11-4-13(19)2-3-14(11)12-5-16-15(22-6-12)7-23-25(16)8-17(26)24-9-18(20,21)10-24;3-2(4,5)1(6)7/h2-7H,8-10H2,1H3;(H,6,7)
InChIKeyCPUCCSBLLRABHT-UHFFFAOYSA-N
XLogP3.66
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3,3-difluoroazetidin-1-yl)-2-[6-(4-fluoro-2-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoroazetidin-1-yl)-2-[6-(4-fluoro-2-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(3,3-difluoroazetidin-1-yl)-2-[6-(4-fluoro-2-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155389970) is 1-(3,3-difluoroazetidin-1-yl)-2-[6-(4-fluoro-2-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(3,3-difluoroazetidin-1-yl)-2-[6-(4-fluoro-2-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(3,3-difluoroazetidin-1-yl)-2-[6-(4-fluoro-2-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid is Cc1cc(F)ccc1-c1cnc2cnn(CC(=O)N3CC(F)(F)C3)c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(3,3-difluoroazetidin-1-yl)-2-[6-(4-fluoro-2-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is CPUCCSBLLRABHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O.C2HF3O2/c1-11-4-13(19)2-3-14(11)12-5-16-15(22-6-12)7-23-25(16)8-17(26)24-9-18(20,21)10-24;3-2(4,5)1(6)7/h2-7H,8-10H2,1H3;(H,6,7).
What are the key properties of 1-(3,3-difluoroazetidin-1-yl)-2-[6-(4-fluoro-2-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
1-(3,3-difluoroazetidin-1-yl)-2-[6-(4-fluoro-2-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 474.36 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoroazetidin-1-yl)-2-[6-(4-fluoro-2-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155389970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).