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

C27H25FN4O2 — CID 71515786

About 3-[5-acetyl-1-[(1R,2R)-4-cyclopropyl-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,2R)-4-cyclopropyl-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 71515786) has the molecular formula C27H25FN4O2 and a molecular weight of 456.52 g/mol. Its IUPAC name is 3-[5-acetyl-1-[(1R,2R)-4-cyclopropyl-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,2R)-4-cyclopropyl-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: 71515786
• Molecular Formula: C27H25FN4O2
• Molecular Weight: 456.52 g/mol
• Exact Mass: 456.20
• IUPAC Name: 3-[5-acetyl-1-[(1R,2R)-4-cyclopropyl-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(C4CC4)c3C[C@H]2O)C1
• InChI: InChI=1S/C27H25FN4O2/c1-15(33)31-8-7-24-23(14-31)26(18-4-2-3-16(9-18)13-29)30-32(24)27-22-11-19(28)10-20(17-5-6-17)21(22)12-25(27)34/h2-4,9-11,17,25,27,34H,5-8,12,14H2,1H3/t25-,27-/m1/s1
• InChIKey: YMZDSIZYUJRMGS-XNMGPUDCSA-N
• XLogP: 3.85
• 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	456.52
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-acetyl-1-[(1R,2R)-4-cyclopropyl-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,2R)-4-cyclopropyl-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile (CID 71515786) is 3-[5-acetyl-1-[(1R,2R)-4-cyclopropyl-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,2R)-4-cyclopropyl-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,2R)-4-cyclopropyl-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(C4CC4)c3C[C@H]2O)C1.

What is the InChIKey of 3-[5-acetyl-1-[(1R,2R)-4-cyclopropyl-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 YMZDSIZYUJRMGS-XNMGPUDCSA-N. The full InChI is InChI=1S/C27H25FN4O2/c1-15(33)31-8-7-24-23(14-31)26(18-4-2-3-16(9-18)13-29)30-32(24)27-22-11-19(28)10-20(17-5-6-17)21(22)12-25(27)34/h2-4,9-11,17,25,27,34H,5-8,12,14H2,1H3/t25-,27-/m1/s1.

What are the key properties of 3-[5-acetyl-1-[(1R,2R)-4-cyclopropyl-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,2R)-4-cyclopropyl-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 456.52 g/mol, XLogP of 3.85, 3 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,2R)-4-cyclopropyl-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 71515786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).