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

C33H30F3N5O2 — CID 158317554

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-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-4-methylpyridine-3-carbonitrile (PubChem CID 158317554) has the molecular formula C33H30F3N5O2 and a molecular weight of 585.63 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.

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
• PubChem CID: 158317554
• Molecular Formula: C33H30F3N5O2
• Molecular Weight: 585.63 g/mol
• Exact Mass: 585.24
• 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
• SMILES: 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/C33H30F3N5O2/c1-20-16-27(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/h2-11,16,19,21,29,31-32,43H,12-15,17H2,1H3/t29-,32+/m0/s1
• InChIKey: SLFCFMSJZWVOEI-BHDXBOSCSA-N
• XLogP: 5.61
• TPSA: 95.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.63
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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?

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 (CID 158317554) 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.

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?

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 is 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?

The InChIKey is SLFCFMSJZWVOEI-BHDXBOSCSA-N. The full InChI is InChI=1S/C33H30F3N5O2/c1-20-16-27(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/h2-11,16,19,21,29,31-32,43H,12-15,17H2,1H3/t29-,32+/m0/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-[(4S,5S)-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 585.63 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 158317554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).