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

C21H24F2N6O — CID 138805951

IUPAC1-[3-[3-[3-(1,1-difluoroethyl)-1-methylpyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3cccc(-c4cn(C)nc4C(C)(F)F)c3)nn2C)C1
InChIInChI=1S/C21H24F2N6O/c1-13(30)29-9-8-18-17(12-29)20(26-28(18)4)24-15-7-5-6-14(10-15)16-11-27(3)25-19(16)21(2,22)23/h5-7,10-11H,8-9,12H2,1-4H3,(H,24,26)
InChIKeyWGQUGZXNFFIKIJ-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.58
Rot. Bonds4

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

1-[3-[3-[3-(1,1-difluoroethyl)-1-methylpyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 138805951) has the molecular formula C21H24F2N6O and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-[3-[3-[3-(1,1-difluoroethyl)-1-methylpyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[3-[3-(1,1-difluoroethyl)-1-methylpyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID138805951
Molecular FormulaC21H24F2N6O
Molecular Weight414.46 g/mol
Exact Mass414.20
IUPAC Name1-[3-[3-[3-(1,1-difluoroethyl)-1-methylpyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3cccc(-c4cn(C)nc4C(C)(F)F)c3)nn2C)C1
InChIInChI=1S/C21H24F2N6O/c1-13(30)29-9-8-18-17(12-29)20(26-28(18)4)24-15-7-5-6-14(10-15)16-11-27(3)25-19(16)21(2,22)23/h5-7,10-11H,8-9,12H2,1-4H3,(H,24,26)
InChIKeyWGQUGZXNFFIKIJ-UHFFFAOYSA-N
XLogP3.58
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[3-[[2-Fluoranyl-4-(1-Methylpyrazol-4-Yl)phenyl]amino]-1-[(3~{s})-Oxolan-3-Yl]-6,7-Dihydro-4~{h}-Pyrazolo[4,3-C]pyridin-5-Yl]ethanone
CID 121372887
CID 121373316
CID 121373316
5-phenyl-7-(trifluoromethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 648708
3-(4-morpholinyl)-4-(2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1-pyrazolecarboxamide
CID 1482268
1-(1-(6-(1-methyl-1H-pyrazol-4-yl)pyridazin-3-yl)piperidin-4-yl)-6-(trifluoromethyl)indoline
CID 76314721
2-(4-(6-(4-(6-fluoroindolin-1-yl)piperidin-1-yl)pyridazin-3-yl)-1H-pyrazol-1-yl)-N-methylacetamide
CID 76325611
1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1-[(3R)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121365442
CID 121365519
CID 121365519
US9763922, Example 44
CID 121372691
CID 121372830
CID 121372830
1-[3-(3-methylanilino)-1-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121372875
1-[3-(3-methylanilino)-1-(pyridin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121372877

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[3-(1,1-difluoroethyl)-1-methylpyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[3-[3-(1,1-difluoroethyl)-1-methylpyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 138805951) is 1-[3-[3-[3-(1,1-difluoroethyl)-1-methylpyrazol-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-[3-[3-(1,1-difluoroethyl)-1-methylpyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[3-[3-(1,1-difluoroethyl)-1-methylpyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3cccc(-c4cn(C)nc4C(C)(F)F)c3)nn2C)C1.
What is the InChIKey of 1-[3-[3-[3-(1,1-difluoroethyl)-1-methylpyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is WGQUGZXNFFIKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6O/c1-13(30)29-9-8-18-17(12-29)20(26-28(18)4)24-15-7-5-6-14(10-15)16-11-27(3)25-19(16)21(2,22)23/h5-7,10-11H,8-9,12H2,1-4H3,(H,24,26).
What are the key properties of 1-[3-[3-[3-(1,1-difluoroethyl)-1-methylpyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[3-[3-(1,1-difluoroethyl)-1-methylpyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 414.46 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[3-(1,1-difluoroethyl)-1-methylpyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 138805951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).