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

C23H22FN7O2 — CID 163940973

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

3-[[5-acetyl-1-(2,5-dihydrofuran-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-fluoro-6-(1-methylpyrazol-4-yl)benzonitrile (PubChem CID 163940973) has the molecular formula C23H22FN7O2 and a molecular weight of 447.47 g/mol. Its IUPAC name is 3-[[5-acetyl-1-(2,5-dihydrofuran-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-fluoro-6-(1-methylpyrazol-4-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-[[5-acetyl-1-(2,5-dihydrofuran-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-fluoro-6-(1-methylpyrazol-4-yl)benzonitrile
• PubChem CID: 163940973
• Molecular Formula: C23H22FN7O2
• Molecular Weight: 447.47 g/mol
• Exact Mass: 447.18
• IUPAC Name: 3-[[5-acetyl-1-(2,5-dihydrofuran-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-fluoro-6-(1-methylpyrazol-4-yl)benzonitrile
• SMILES: CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)c(C#N)c3F)nn2C2=CCOC2)C1
• InChI: InChI=1S/C23H22FN7O2/c1-14(32)30-7-5-21-19(12-30)23(28-31(21)16-6-8-33-13-16)27-20-4-3-17(18(9-25)22(20)24)15-10-26-29(2)11-15/h3-4,6,10-11H,5,7-8,12-13H2,1-2H3,(H,27,28)
• InChIKey: RQXSNUUEPTYDQH-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 101.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.47
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[5-acetyl-1-(2,5-dihydrofuran-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-fluoro-6-(1-methylpyrazol-4-yl)benzonitrile?

The IUPAC name of 3-[[5-acetyl-1-(2,5-dihydrofuran-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-fluoro-6-(1-methylpyrazol-4-yl)benzonitrile (CID 163940973) is 3-[[5-acetyl-1-(2,5-dihydrofuran-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-fluoro-6-(1-methylpyrazol-4-yl)benzonitrile.

What is the SMILES notation for 3-[[5-acetyl-1-(2,5-dihydrofuran-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-fluoro-6-(1-methylpyrazol-4-yl)benzonitrile?

The canonical SMILES for 3-[[5-acetyl-1-(2,5-dihydrofuran-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-fluoro-6-(1-methylpyrazol-4-yl)benzonitrile is CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)c(C#N)c3F)nn2C2=CCOC2)C1.

What is the InChIKey of 3-[[5-acetyl-1-(2,5-dihydrofuran-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-fluoro-6-(1-methylpyrazol-4-yl)benzonitrile?

The InChIKey is RQXSNUUEPTYDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O2/c1-14(32)30-7-5-21-19(12-30)23(28-31(21)16-6-8-33-13-16)27-20-4-3-17(18(9-25)22(20)24)15-10-26-29(2)11-15/h3-4,6,10-11H,5,7-8,12-13H2,1-2H3,(H,27,28).

What are the key properties of 3-[[5-acetyl-1-(2,5-dihydrofuran-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-fluoro-6-(1-methylpyrazol-4-yl)benzonitrile?

3-[[5-acetyl-1-(2,5-dihydrofuran-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-fluoro-6-(1-methylpyrazol-4-yl)benzonitrile has a molecular weight of 447.47 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-acetyl-1-(2,5-dihydrofuran-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-fluoro-6-(1-methylpyrazol-4-yl)benzonitrile is sourced from PubChem (CID 163940973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).