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

C24H20BrFN4O2 — CID 89444669

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

3-[5-acetyl-1-[(1R,2S)-4-bromo-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile (PubChem CID 89444669) has the molecular formula C24H20BrFN4O2 and a molecular weight of 495.35 g/mol. Its IUPAC name is 3-[5-acetyl-1-[(1R,2S)-4-bromo-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[5-acetyl-1-[(1R,2S)-4-bromo-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
• PubChem CID: 89444669
• Molecular Formula: C24H20BrFN4O2
• Molecular Weight: 495.35 g/mol
• Exact Mass: 494.08
• IUPAC Name: 3-[5-acetyl-1-[(1R,2S)-4-bromo-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
• SMILES: CC(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2[C@@H]2c3cc(F)cc(Br)c3C[C@@H]2O)C1
• InChI: InChI=1S/C24H20BrFN4O2/c1-13(31)29-6-5-21-19(12-29)23(15-4-2-3-14(7-15)11-27)28-30(21)24-18-8-16(26)9-20(25)17(18)10-22(24)32/h2-4,7-9,22,24,32H,5-6,10,12H2,1H3/t22-,24+/m0/s1
• InChIKey: MYKBSRSTJKXNRX-LADGPHEKSA-N
• XLogP: 3.73
• TPSA: 82.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.35
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[5-acetyl-1-[(1R,2S)-4-bromo-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile (CID 89444669) is 3-[5-acetyl-1-[(1R,2S)-4-bromo-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile.

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

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

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

The InChIKey is MYKBSRSTJKXNRX-LADGPHEKSA-N. The full InChI is InChI=1S/C24H20BrFN4O2/c1-13(31)29-6-5-21-19(12-29)23(15-4-2-3-14(7-15)11-27)28-30(21)24-18-8-16(26)9-20(25)17(18)10-22(24)32/h2-4,7-9,22,24,32H,5-6,10,12H2,1H3/t22-,24+/m0/s1.

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

3-[5-acetyl-1-[(1R,2S)-4-bromo-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile has a molecular weight of 495.35 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-acetyl-1-[(1R,2S)-4-bromo-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 89444669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).