6-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-4-methylpyridine-3-carbonitrile;6-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-4-methylpyridine-3-carbonitrile

C66H60F6N10O4 — CID 158317553

About 6-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-4-methylpyridine-3-carbonitrile;6-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-4-methylpyridine-3-carbonitrile

6-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-4-methylpyridine-3-carbonitrile;6-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-4-methylpyridine-3-carbonitrile (PubChem CID 158317553) has the molecular formula C66H60F6N10O4 and a molecular weight of 1171.26 g/mol. Its IUPAC name is 6-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-4-methylpyridine-3-carbonitrile;6-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-4-methylpyridine-3-carbonitrile;6-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-4-methylpyridine-3-carbonitrile
• PubChem CID: 158317553
• Molecular Formula: C66H60F6N10O4
• Molecular Weight: 1171.26 g/mol
• Exact Mass: 1170.47
• IUPAC Name: 6-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-4-methylpyridine-3-carbonitrile;6-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-4-methylpyridine-3-carbonitrile
• SMILES: Cc1cc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)C4)CC2)ncc1C#N.Cc1cc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3[C@H](C(F)(F)F)[C@H](O)C(=O)C4)CC2)ncc1C#N
• InChI: InChI=1S/2C33H30F3N5O2/c2*1-20-16-27(38-19-24(20)18-37)40-14-12-21(13-15-40)30-28-25(17-26(42)32(43)29(28)33(34,35)36)41(39-30)31(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2*2-11,16,19,21,29,31-32,43H,12-15,17H2,1H3/t2*29-,32+/m10/s1
• InChIKey: GOLJQIQMWYOTPO-AVSPIHEJSA-N
• XLogP: 11.22
• TPSA: 190.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.26
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-4-methylpyridine-3-carbonitrile;6-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-4-methylpyridine-3-carbonitrile?

The IUPAC name of 6-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-4-methylpyridine-3-carbonitrile;6-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-4-methylpyridine-3-carbonitrile (CID 158317553) is 6-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-4-methylpyridine-3-carbonitrile;6-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-4-methylpyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-4-methylpyridine-3-carbonitrile;6-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-4-methylpyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-4-methylpyridine-3-carbonitrile;6-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-4-methylpyridine-3-carbonitrile is Cc1cc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)C4)CC2)ncc1C#N.Cc1cc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3[C@H](C(F)(F)F)[C@H](O)C(=O)C4)CC2)ncc1C#N.

What is the InChIKey of 6-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-4-methylpyridine-3-carbonitrile;6-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-4-methylpyridine-3-carbonitrile?

The InChIKey is GOLJQIQMWYOTPO-AVSPIHEJSA-N. The full InChI is InChI=1S/2C33H30F3N5O2/c2*1-20-16-27(38-19-24(20)18-37)40-14-12-21(13-15-40)30-28-25(17-26(42)32(43)29(28)33(34,35)36)41(39-30)31(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2*2-11,16,19,21,29,31-32,43H,12-15,17H2,1H3/t2*29-,32+/m10/s1.

What are the key properties of 6-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-4-methylpyridine-3-carbonitrile;6-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-4-methylpyridine-3-carbonitrile?

6-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-4-methylpyridine-3-carbonitrile;6-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-4-methylpyridine-3-carbonitrile has a molecular weight of 1171.26 g/mol, XLogP of 11.22, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-4-methylpyridine-3-carbonitrile;6-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 158317553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).