1-[3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C20H20F4N6O — CID 121373003

IUPAC1-[3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3cccc(-c4cnn(C)c4)c3F)nn2CC(F)(F)F)C1
InChIInChI=1S/C20H20F4N6O/c1-12(31)29-7-6-17-15(10-29)19(27-30(17)11-20(22,23)24)26-16-5-3-4-14(18(16)21)13-8-25-28(2)9-13/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,26,27)
InChIKeyAGSGECSIACDRFO-UHFFFAOYSA-N
MW436.41 g/mol
LogP3.63
Rot. Bonds4

About 1-[3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121373003) has the molecular formula C20H20F4N6O and a molecular weight of 436.41 g/mol. Its IUPAC name is 1-[3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID121373003
Molecular FormulaC20H20F4N6O
Molecular Weight436.41 g/mol
Exact Mass436.16
IUPAC Name1-[3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3cccc(-c4cnn(C)c4)c3F)nn2CC(F)(F)F)C1
InChIInChI=1S/C20H20F4N6O/c1-12(31)29-7-6-17-15(10-29)19(27-30(17)11-20(22,23)24)26-16-5-3-4-14(18(16)21)13-8-25-28(2)9-13/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,26,27)
InChIKeyAGSGECSIACDRFO-UHFFFAOYSA-N
XLogP3.63
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121373003) is 1-[3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3cccc(-c4cnn(C)c4)c3F)nn2CC(F)(F)F)C1.
What is the InChIKey of 1-[3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is AGSGECSIACDRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N6O/c1-12(31)29-7-6-17-15(10-29)19(27-30(17)11-20(22,23)24)26-16-5-3-4-14(18(16)21)13-8-25-28(2)9-13/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,26,27).
What are the key properties of 1-[3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 436.41 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121373003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).