5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-3-methylpyridine-2-carbonitrile

C33H30F3N5O2 — CID 158440311

About 5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-3-methylpyridine-2-carbonitrile

5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-3-methylpyridine-2-carbonitrile (PubChem CID 158440311) has the molecular formula C33H30F3N5O2 and a molecular weight of 585.63 g/mol. Its IUPAC name is 5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-3-methylpyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-3-methylpyridine-2-carbonitrile
• PubChem CID: 158440311
• Molecular Formula: C33H30F3N5O2
• Molecular Weight: 585.63 g/mol
• Exact Mass: 585.24
• IUPAC Name: 5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-3-methylpyridine-2-carbonitrile
• SMILES: Cc1cc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)C4)CC2)cnc1C#N
• InChI: InChI=1S/C33H30F3N5O2/c1-20-16-24(19-38-25(20)18-37)40-14-12-21(13-15-40)30-28-26(17-27(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+/m1/s1
• InChIKey: HCSUDQGBFBFWAY-PPTMTGTBSA-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 5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-3-methylpyridine-2-carbonitrile?

The IUPAC name of 5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-3-methylpyridine-2-carbonitrile (CID 158440311) is 5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-3-methylpyridine-2-carbonitrile.

What is the SMILES notation for 5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-3-methylpyridine-2-carbonitrile?

The canonical SMILES for 5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-3-methylpyridine-2-carbonitrile is Cc1cc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)C4)CC2)cnc1C#N.

What is the InChIKey of 5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-3-methylpyridine-2-carbonitrile?

The InChIKey is HCSUDQGBFBFWAY-PPTMTGTBSA-N. The full InChI is InChI=1S/C33H30F3N5O2/c1-20-16-24(19-38-25(20)18-37)40-14-12-21(13-15-40)30-28-26(17-27(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+/m1/s1.

What are the key properties of 5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-3-methylpyridine-2-carbonitrile?

5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-3-methylpyridine-2-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 5-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-3-methylpyridine-2-carbonitrile is sourced from PubChem (CID 158440311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).