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

C33H32F3N5O2 — CID 159288872

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

(4R,5R)-1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one (PubChem CID 159288872) has the molecular formula C33H32F3N5O2 and a molecular weight of 587.65 g/mol. Its IUPAC name is (4R,5R)-1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one.

Molecular Properties

• Compound Name: (4R,5R)-1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
• PubChem CID: 159288872
• Molecular Formula: C33H32F3N5O2
• Molecular Weight: 587.65 g/mol
• Exact Mass: 587.25
• IUPAC Name: (4R,5R)-1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
• SMILES: O=C1Cc2c(c(C3CCN(c4cnc(C5CC5)nc4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@@H](C(F)(F)F)[C@H]1O
• InChI: InChI=1S/C33H32F3N5O2/c34-33(35,36)28-27-25(17-26(42)31(28)43)41(30(21-7-3-1-4-8-21)22-9-5-2-6-10-22)39-29(27)20-13-15-40(16-14-20)24-18-37-32(38-19-24)23-11-12-23/h1-10,18-20,23,28,30-31,43H,11-17H2/t28-,31+/m1/s1
• InChIKey: ZZVJAUSFKSSHGX-MVSFAKPFSA-N
• XLogP: 5.70
• TPSA: 84.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.65
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one?

The IUPAC name of (4R,5R)-1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one (CID 159288872) is (4R,5R)-1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one.

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

The canonical SMILES for (4R,5R)-1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one is O=C1Cc2c(c(C3CCN(c4cnc(C5CC5)nc4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@@H](C(F)(F)F)[C@H]1O.

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

The InChIKey is ZZVJAUSFKSSHGX-MVSFAKPFSA-N. The full InChI is InChI=1S/C33H32F3N5O2/c34-33(35,36)28-27-25(17-26(42)31(28)43)41(30(21-7-3-1-4-8-21)22-9-5-2-6-10-22)39-29(27)20-13-15-40(16-14-20)24-18-37-32(38-19-24)23-11-12-23/h1-10,18-20,23,28,30-31,43H,11-17H2/t28-,31+/m1/s1.

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

(4R,5R)-1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one has a molecular weight of 587.65 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one is sourced from PubChem (CID 159288872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).