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

C20H20F4N6O — CID 121372683

IUPAC1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4cn(C)nc4C(F)(F)F)cc3F)nn2C)C1
InChIInChI=1S/C20H20F4N6O/c1-11(31)30-7-6-17-14(10-30)19(27-29(17)3)25-16-5-4-12(8-15(16)21)13-9-28(2)26-18(13)20(22,23)24/h4-5,8-9H,6-7,10H2,1-3H3,(H,25,27)
InChIKeyDXWIBTSZNHHOEH-UHFFFAOYSA-N
MW436.41 g/mol
LogP3.63
Rot. Bonds3

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

1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121372683) has the molecular formula C20H20F4N6O and a molecular weight of 436.41 g/mol. Its IUPAC name is 1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID121372683
Molecular FormulaC20H20F4N6O
Molecular Weight436.41 g/mol
Exact Mass436.16
IUPAC Name1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4cn(C)nc4C(F)(F)F)cc3F)nn2C)C1
InChIInChI=1S/C20H20F4N6O/c1-11(31)30-7-6-17-14(10-30)19(27-29(17)3)25-16-5-4-12(8-15(16)21)13-9-28(2)26-18(13)20(22,23)24/h4-5,8-9H,6-7,10H2,1-3H3,(H,25,27)
InChIKeyDXWIBTSZNHHOEH-UHFFFAOYSA-N
XLogP3.63
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121372683) is 1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3ccc(-c4cn(C)nc4C(F)(F)F)cc3F)nn2C)C1.
What is the InChIKey of 1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is DXWIBTSZNHHOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N6O/c1-11(31)30-7-6-17-14(10-30)19(27-29(17)3)25-16-5-4-12(8-15(16)21)13-9-28(2)26-18(13)20(22,23)24/h4-5,8-9H,6-7,10H2,1-3H3,(H,25,27).
What are the key properties of 1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-methyl-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, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121372683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).