(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;(4R)-4-[3-(2-cyclopropylethynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one;methane

C64H59F7N4O4 — CID 159368455

About (4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;(4R)-4-[3-(2-cyclopropylethynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one;methane

(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;(4R)-4-[3-(2-cyclopropylethynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one;methane (PubChem CID 159368455) has the molecular formula C64H59F7N4O4 and a molecular weight of 1081.19 g/mol. Its IUPAC name is (4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;(4R)-4-[3-(2-cyclopropylethynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one;methane.

Molecular Properties

• Compound Name: (4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;(4R)-4-[3-(2-cyclopropylethynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one;methane
• PubChem CID: 159368455
• Molecular Formula: C64H59F7N4O4
• Molecular Weight: 1081.19 g/mol
• Exact Mass: 1080.44
• IUPAC Name: (4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;(4R)-4-[3-(2-cyclopropylethynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one;methane
• SMILES: C.CC(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(C)CCC3)Cc2cc(F)cc(F)c2)c1.O=C(CC1=CCc2ccc(O)cc21)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1C#CC1CC1
• InChI: InChI=1S/C33H30F5N3O2.C30H25F2NO2.CH4/c1-19-6-3-9-29-31(19)41(40-32(29)33(36,37)38)18-27(43)16-24(12-21-13-25(34)17-26(35)14-21)30-28(10-5-11-39-30)23-8-4-7-22(15-23)20(2)42;31-25-13-20(14-26(32)17-25)12-24(30-22(2-1-11-33-30)6-5-19-3-4-19)16-28(35)15-23-8-7-21-9-10-27(34)18-29(21)23;/h4-5,7-8,10-11,13-15,17,19,24H,3,6,9,12,16,18H2,1-2H3;1-2,8-11,13-14,17-19,24,34H,3-4,7,12,15-16H2;1H4/t19?,24-;24-;/m11./s1
• InChIKey: LJKTUYTWRLRZNY-PWUSPHAKSA-N
• XLogP: 14.65
• TPSA: 115.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1081.19
LogP ≤ 5	14.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;(4R)-4-[3-(2-cyclopropylethynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one;methane?

The IUPAC name of (4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;(4R)-4-[3-(2-cyclopropylethynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one;methane (CID 159368455) is (4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;(4R)-4-[3-(2-cyclopropylethynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one;methane.

What is the SMILES notation for (4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;(4R)-4-[3-(2-cyclopropylethynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one;methane?

The canonical SMILES for (4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;(4R)-4-[3-(2-cyclopropylethynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one;methane is C.CC(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(C)CCC3)Cc2cc(F)cc(F)c2)c1.O=C(CC1=CCc2ccc(O)cc21)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1C#CC1CC1.

What is the InChIKey of (4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;(4R)-4-[3-(2-cyclopropylethynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one;methane?

The InChIKey is LJKTUYTWRLRZNY-PWUSPHAKSA-N. The full InChI is InChI=1S/C33H30F5N3O2.C30H25F2NO2.CH4/c1-19-6-3-9-29-31(19)41(40-32(29)33(36,37)38)18-27(43)16-24(12-21-13-25(34)17-26(35)14-21)30-28(10-5-11-39-30)23-8-4-7-22(15-23)20(2)42;31-25-13-20(14-26(32)17-25)12-24(30-22(2-1-11-33-30)6-5-19-3-4-19)16-28(35)15-23-8-7-21-9-10-27(34)18-29(21)23;/h4-5,7-8,10-11,13-15,17,19,24H,3,6,9,12,16,18H2,1-2H3;1-2,8-11,13-14,17-19,24,34H,3-4,7,12,15-16H2;1H4/t19?,24-;24-;/m11./s1.

What are the key properties of (4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;(4R)-4-[3-(2-cyclopropylethynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one;methane?

(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;(4R)-4-[3-(2-cyclopropylethynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one;methane has a molecular weight of 1081.19 g/mol, XLogP of 14.65, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;(4R)-4-[3-(2-cyclopropylethynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one;methane is sourced from PubChem (CID 159368455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).