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

C22H24F2N6O2 — CID 121373000

IUPAC1-[3-[2,4-difluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(F)c(-c4cnn(C)c4)c3F)nn2C2CCOC2)C1
InChIInChI=1S/C22H24F2N6O2/c1-13(31)29-7-5-19-16(11-29)22(27-30(19)15-6-8-32-12-15)26-18-4-3-17(23)20(21(18)24)14-9-25-28(2)10-14/h3-4,9-10,15H,5-8,11-12H2,1-2H3,(H,26,27)
InChIKeyYBIHNDYFRMCUJK-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.17
Rot. Bonds4

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

1-[3-[2,4-difluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121373000) has the molecular formula C22H24F2N6O2 and a molecular weight of 442.47 g/mol. Its IUPAC name is 1-[3-[2,4-difluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[2,4-difluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID121373000
Molecular FormulaC22H24F2N6O2
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC Name1-[3-[2,4-difluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(F)c(-c4cnn(C)c4)c3F)nn2C2CCOC2)C1
InChIInChI=1S/C22H24F2N6O2/c1-13(31)29-7-5-19-16(11-29)22(27-30(19)15-6-8-32-12-15)26-18-4-3-17(23)20(21(18)24)14-9-25-28(2)10-14/h3-4,9-10,15H,5-8,11-12H2,1-2H3,(H,26,27)
InChIKeyYBIHNDYFRMCUJK-UHFFFAOYSA-N
XLogP3.17
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-[2,4-difluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-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-[2,4-difluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[2,4-difluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121373000) is 1-[3-[2,4-difluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[2,4-difluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[2,4-difluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3ccc(F)c(-c4cnn(C)c4)c3F)nn2C2CCOC2)C1.
What is the InChIKey of 1-[3-[2,4-difluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is YBIHNDYFRMCUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6O2/c1-13(31)29-7-5-19-16(11-29)22(27-30(19)15-6-8-32-12-15)26-18-4-3-17(23)20(21(18)24)14-9-25-28(2)10-14/h3-4,9-10,15H,5-8,11-12H2,1-2H3,(H,26,27).
What are the key properties of 1-[3-[2,4-difluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[2,4-difluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 442.47 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2,4-difluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121373000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).