(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-7-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4S)-5-(3,5-difluorophenyl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one

C91H78F16N10O6 — CID 162149898

About (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-7-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4S)-5-(3,5-difluorophenyl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one

(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-7-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4S)-5-(3,5-difluorophenyl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one (PubChem CID 162149898) has the molecular formula C91H78F16N10O6 and a molecular weight of 1711.66 g/mol. Its IUPAC name is (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-7-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4S)-5-(3,5-difluorophenyl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-7-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4S)-5-(3,5-difluorophenyl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
• PubChem CID: 162149898
• Molecular Formula: C91H78F16N10O6
• Molecular Weight: 1711.66 g/mol
• Exact Mass: 1710.59
• IUPAC Name: (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-7-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4S)-5-(3,5-difluorophenyl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
• SMILES: CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)cc2C)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(O)CCC3)Cc2cc(F)cc(F)c2)ccc1F.Cc1ccc(-c2cncnc2[C@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)Cc2cc(F)cc(F)c2)cc1
• InChI: InChI=1S/C32H28F5N3O3.C30H27F5N4O.C29H23F6N3O2/c1-17(41)26-14-19(7-8-27(26)35)24-5-3-9-38-29(24)20(10-18-11-21(33)15-22(34)12-18)13-23(42)16-40-31-25(4-2-6-28(31)43)30(39-40)32(36)37;1-18-6-8-20(9-7-18)26-15-36-17-37-28(26)21(10-19-11-22(31)14-23(32)12-19)13-24(40)16-39-27-5-3-2-4-25(27)29(38-39)30(33,34)35;1-16-8-27(29(33,34)35)37-38(16)15-23(40)12-20(9-18-10-21(30)14-22(31)11-18)28-24(4-3-7-36-28)19-5-6-26(32)25(13-19)17(2)39/h3,5,7-9,11-12,14-15,20,28,32,43H,2,4,6,10,13,16H2,1H3;6-9,11-12,14-15,17,21H,2-5,10,13,16H2,1H3;3-8,10-11,13-14,20H,9,12,15H2,1-2H3/t20-,28?;21-;20-/m101/s1
• InChIKey: ZLBGFGZWAWDSJK-POCYXLMKSA-N
• XLogP: 20.55
• TPSA: 210.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1711.66
LogP ≤ 5	20.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-7-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4S)-5-(3,5-difluorophenyl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?

The IUPAC name of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-7-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4S)-5-(3,5-difluorophenyl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one (CID 162149898) is (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-7-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4S)-5-(3,5-difluorophenyl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one.

What is the SMILES notation for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-7-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4S)-5-(3,5-difluorophenyl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?

The canonical SMILES for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-7-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4S)-5-(3,5-difluorophenyl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one is CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)cc2C)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(O)CCC3)Cc2cc(F)cc(F)c2)ccc1F.Cc1ccc(-c2cncnc2[C@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)Cc2cc(F)cc(F)c2)cc1.

What is the InChIKey of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-7-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4S)-5-(3,5-difluorophenyl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?

The InChIKey is ZLBGFGZWAWDSJK-POCYXLMKSA-N. The full InChI is InChI=1S/C32H28F5N3O3.C30H27F5N4O.C29H23F6N3O2/c1-17(41)26-14-19(7-8-27(26)35)24-5-3-9-38-29(24)20(10-18-11-21(33)15-22(34)12-18)13-23(42)16-40-31-25(4-2-6-28(31)43)30(39-40)32(36)37;1-18-6-8-20(9-7-18)26-15-36-17-37-28(26)21(10-19-11-22(31)14-23(32)12-19)13-24(40)16-39-27-5-3-2-4-25(27)29(38-39)30(33,34)35;1-16-8-27(29(33,34)35)37-38(16)15-23(40)12-20(9-18-10-21(30)14-22(31)11-18)28-24(4-3-7-36-28)19-5-6-26(32)25(13-19)17(2)39/h3,5,7-9,11-12,14-15,20,28,32,43H,2,4,6,10,13,16H2,1H3;6-9,11-12,14-15,17,21H,2-5,10,13,16H2,1H3;3-8,10-11,13-14,20H,9,12,15H2,1-2H3/t20-,28?;21-;20-/m101/s1.

What are the key properties of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-7-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4S)-5-(3,5-difluorophenyl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?

(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-7-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4S)-5-(3,5-difluorophenyl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one has a molecular weight of 1711.66 g/mol, XLogP of 20.55, 27 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-7-hydroxy-4,5,6,7-tetrahydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4S)-5-(3,5-difluorophenyl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one is sourced from PubChem (CID 162149898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).