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

C23H27FN6O2 — CID 121372891

IUPAC1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3F)nn2C2CCOCC2)C1
InChIInChI=1S/C23H27FN6O2/c1-15(31)29-8-5-22-19(14-29)23(27-30(22)18-6-9-32-10-7-18)26-21-4-3-16(11-20(21)24)17-12-25-28(2)13-17/h3-4,11-13,18H,5-10,14H2,1-2H3,(H,26,27)
InChIKeyORSZBTPPQKLZMD-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.42
Rot. Bonds4

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

1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121372891) has the molecular formula C23H27FN6O2 and a molecular weight of 438.51 g/mol. Its IUPAC name is 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID121372891
Molecular FormulaC23H27FN6O2
Molecular Weight438.51 g/mol
Exact Mass438.22
IUPAC Name1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3F)nn2C2CCOCC2)C1
InChIInChI=1S/C23H27FN6O2/c1-15(31)29-8-5-22-19(14-29)23(27-30(22)18-6-9-32-10-7-18)26-21-4-3-16(11-20(21)24)17-12-25-28(2)13-17/h3-4,11-13,18H,5-10,14H2,1-2H3,(H,26,27)
InChIKeyORSZBTPPQKLZMD-UHFFFAOYSA-N
XLogP3.42
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-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-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121372891) is 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3F)nn2C2CCOCC2)C1.
What is the InChIKey of 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is ORSZBTPPQKLZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O2/c1-15(31)29-8-5-22-19(14-29)23(27-30(22)18-6-9-32-10-7-18)26-21-4-3-16(11-20(21)24)17-12-25-28(2)13-17/h3-4,11-13,18H,5-10,14H2,1-2H3,(H,26,27).
What are the key properties of 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 438.51 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121372891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).