5-[[5-acetyl-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-4-fluoro-2-(1-methylpyrazol-4-yl)benzonitrile

C23H24FN7O2 — CID 121372617

IUPAC5-[[5-acetyl-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-4-fluoro-2-(1-methylpyrazol-4-yl)benzonitrile
SMILESCC(=O)N1CCc2c(c(Nc3cc(C#N)c(-c4cnn(C)c4)cc3F)nn2C2CCOC2)C1
InChIInChI=1S/C23H24FN7O2/c1-14(32)30-5-3-22-19(12-30)23(28-31(22)17-4-6-33-13-17)27-21-7-15(9-25)18(8-20(21)24)16-10-26-29(2)11-16/h7-8,10-11,17H,3-6,12-13H2,1-2H3,(H,27,28)
InChIKeyHLOXXUVPIRVHBP-UHFFFAOYSA-N
MW449.49 g/mol
LogP2.90
Rot. Bonds4

About 5-[[5-acetyl-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-4-fluoro-2-(1-methylpyrazol-4-yl)benzonitrile

5-[[5-acetyl-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-4-fluoro-2-(1-methylpyrazol-4-yl)benzonitrile (PubChem CID 121372617) has the molecular formula C23H24FN7O2 and a molecular weight of 449.49 g/mol. Its IUPAC name is 5-[[5-acetyl-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-4-fluoro-2-(1-methylpyrazol-4-yl)benzonitrile.

Molecular Properties

Compound Name5-[[5-acetyl-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-4-fluoro-2-(1-methylpyrazol-4-yl)benzonitrile
PubChem CID121372617
Molecular FormulaC23H24FN7O2
Molecular Weight449.49 g/mol
Exact Mass449.20
IUPAC Name5-[[5-acetyl-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-4-fluoro-2-(1-methylpyrazol-4-yl)benzonitrile
SMILESCC(=O)N1CCc2c(c(Nc3cc(C#N)c(-c4cnn(C)c4)cc3F)nn2C2CCOC2)C1
InChIInChI=1S/C23H24FN7O2/c1-14(32)30-5-3-22-19(12-30)23(28-31(22)17-4-6-33-13-17)27-21-7-15(9-25)18(8-20(21)24)16-10-26-29(2)11-16/h7-8,10-11,17H,3-6,12-13H2,1-2H3,(H,27,28)
InChIKeyHLOXXUVPIRVHBP-UHFFFAOYSA-N
XLogP2.90
TPSA101.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[[5-acetyl-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-4-fluoro-2-(1-methylpyrazol-4-yl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-acetyl-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-4-fluoro-2-(1-methylpyrazol-4-yl)benzonitrile?
The IUPAC name of 5-[[5-acetyl-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-4-fluoro-2-(1-methylpyrazol-4-yl)benzonitrile (CID 121372617) is 5-[[5-acetyl-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-4-fluoro-2-(1-methylpyrazol-4-yl)benzonitrile.
What is the SMILES notation for 5-[[5-acetyl-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-4-fluoro-2-(1-methylpyrazol-4-yl)benzonitrile?
The canonical SMILES for 5-[[5-acetyl-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-4-fluoro-2-(1-methylpyrazol-4-yl)benzonitrile is CC(=O)N1CCc2c(c(Nc3cc(C#N)c(-c4cnn(C)c4)cc3F)nn2C2CCOC2)C1.
What is the InChIKey of 5-[[5-acetyl-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-4-fluoro-2-(1-methylpyrazol-4-yl)benzonitrile?
The InChIKey is HLOXXUVPIRVHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O2/c1-14(32)30-5-3-22-19(12-30)23(28-31(22)17-4-6-33-13-17)27-21-7-15(9-25)18(8-20(21)24)16-10-26-29(2)11-16/h7-8,10-11,17H,3-6,12-13H2,1-2H3,(H,27,28).
What are the key properties of 5-[[5-acetyl-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-4-fluoro-2-(1-methylpyrazol-4-yl)benzonitrile?
5-[[5-acetyl-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-4-fluoro-2-(1-methylpyrazol-4-yl)benzonitrile has a molecular weight of 449.49 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-acetyl-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-4-fluoro-2-(1-methylpyrazol-4-yl)benzonitrile is sourced from PubChem (CID 121372617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).