3-[1-[(1R,2S)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile

C26H24F2N4O2 — CID 89444450

About 3-[1-[(1R,2S)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile

3-[1-[(1R,2S)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile (PubChem CID 89444450) has the molecular formula C26H24F2N4O2 and a molecular weight of 462.50 g/mol. Its IUPAC name is 3-[1-[(1R,2S)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[1-[(1R,2S)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
• PubChem CID: 89444450
• Molecular Formula: C26H24F2N4O2
• Molecular Weight: 462.50 g/mol
• Exact Mass: 462.19
• IUPAC Name: 3-[1-[(1R,2S)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
• SMILES: CC(C)C(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2[C@@H]2c3cc(F)cc(F)c3C[C@@H]2O)C1
• InChI: InChI=1S/C26H24F2N4O2/c1-14(2)26(34)31-7-6-22-20(13-31)24(16-5-3-4-15(8-16)12-29)30-32(22)25-19-9-17(27)10-21(28)18(19)11-23(25)33/h3-5,8-10,14,23,25,33H,6-7,11,13H2,1-2H3/t23-,25+/m0/s1
• InChIKey: GNJKYAIBCMCCOC-UKILVPOCSA-N
• XLogP: 3.75
• TPSA: 82.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.50
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1R,2S)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?

The IUPAC name of 3-[1-[(1R,2S)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile (CID 89444450) is 3-[1-[(1R,2S)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile.

What is the SMILES notation for 3-[1-[(1R,2S)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?

The canonical SMILES for 3-[1-[(1R,2S)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile is CC(C)C(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2[C@@H]2c3cc(F)cc(F)c3C[C@@H]2O)C1.

What is the InChIKey of 3-[1-[(1R,2S)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?

The InChIKey is GNJKYAIBCMCCOC-UKILVPOCSA-N. The full InChI is InChI=1S/C26H24F2N4O2/c1-14(2)26(34)31-7-6-22-20(13-31)24(16-5-3-4-15(8-16)12-29)30-32(22)25-19-9-17(27)10-21(28)18(19)11-23(25)33/h3-5,8-10,14,23,25,33H,6-7,11,13H2,1-2H3/t23-,25+/m0/s1.

What are the key properties of 3-[1-[(1R,2S)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile?

3-[1-[(1R,2S)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile has a molecular weight of 462.50 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(1R,2S)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 89444450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).