1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-5-methyl-4-(trifluoromethyl)-4,7-dihydroindazol-6-one

C34H34F3N5O2 — CID 158390895

About 1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-5-methyl-4-(trifluoromethyl)-4,7-dihydroindazol-6-one

1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-5-methyl-4-(trifluoromethyl)-4,7-dihydroindazol-6-one (PubChem CID 158390895) has the molecular formula C34H34F3N5O2 and a molecular weight of 601.67 g/mol. Its IUPAC name is 1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-5-methyl-4-(trifluoromethyl)-4,7-dihydroindazol-6-one.

Molecular Properties

• Compound Name: 1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-5-methyl-4-(trifluoromethyl)-4,7-dihydroindazol-6-one
• PubChem CID: 158390895
• Molecular Formula: C34H34F3N5O2
• Molecular Weight: 601.67 g/mol
• Exact Mass: 601.27
• IUPAC Name: 1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-5-methyl-4-(trifluoromethyl)-4,7-dihydroindazol-6-one
• SMILES: CC1(O)C(=O)Cc2c(c(C3CCN(c4cnc(C5CC5)nc4)CC3)nn2C(c2ccccc2)c2ccccc2)C1C(F)(F)F
• InChI: InChI=1S/C34H34F3N5O2/c1-33(44)27(43)18-26-28(31(33)34(35,36)37)29(21-14-16-41(17-15-21)25-19-38-32(39-20-25)24-12-13-24)40-42(26)30(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-11,19-21,24,30-31,44H,12-18H2,1H3
• InChIKey: YGVBQHKVLYXHNY-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 84.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.67
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-5-methyl-4-(trifluoromethyl)-4,7-dihydroindazol-6-one (CID 158390895) is 1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-5-methyl-4-(trifluoromethyl)-4,7-dihydroindazol-6-one.

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

The canonical SMILES for 1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-5-methyl-4-(trifluoromethyl)-4,7-dihydroindazol-6-one is CC1(O)C(=O)Cc2c(c(C3CCN(c4cnc(C5CC5)nc4)CC3)nn2C(c2ccccc2)c2ccccc2)C1C(F)(F)F.

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

The InChIKey is YGVBQHKVLYXHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N5O2/c1-33(44)27(43)18-26-28(31(33)34(35,36)37)29(21-14-16-41(17-15-21)25-19-38-32(39-20-25)24-12-13-24)40-42(26)30(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-11,19-21,24,30-31,44H,12-18H2,1H3.

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

1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-5-methyl-4-(trifluoromethyl)-4,7-dihydroindazol-6-one has a molecular weight of 601.67 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzhydryl-3-[1-(2-cyclopropylpyrimidin-5-yl)piperidin-4-yl]-5-hydroxy-5-methyl-4-(trifluoromethyl)-4,7-dihydroindazol-6-one is sourced from PubChem (CID 158390895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).