(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]pentan-2-one;3-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentoxy]cyclohexa-2,4-dien-1-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(difluoromethyl)-7,7-difluoro-5,6-dihydroindazol-4-one;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(4-ethylphenyl)-2-pyridinyl]pentan-2-one;(4S)-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]pentan-2-one

C156H124F28N12O12 — CID 158523068

About (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]pentan-2-one;3-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentoxy]cyclohexa-2,4-dien-1-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(difluoromethyl)-7,7-difluoro-5,6-dihydroindazol-4-one;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(4-ethylphenyl)-2-pyridinyl]pentan-2-one;(4S)-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]pentan-2-one

(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]pentan-2-one;3-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentoxy]cyclohexa-2,4-dien-1-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(difluoromethyl)-7,7-difluoro-5,6-dihydroindazol-4-one;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(4-ethylphenyl)-2-pyridinyl]pentan-2-one;(4S)-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]pentan-2-one (PubChem CID 158523068) has the molecular formula C156H124F28N12O12 and a molecular weight of 2890.72 g/mol. Its IUPAC name is (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]pentan-2-one;3-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentoxy]cyclohexa-2,4-dien-1-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(difluoromethyl)-7,7-difluoro-5,6-dihydroindazol-4-one;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(4-ethylphenyl)-2-pyridinyl]pentan-2-one;(4S)-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]pentan-2-one;3-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentoxy]cyclohexa-2,4-dien-1-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(difluoromethyl)-7,7-difluoro-5,6-dihydroindazol-4-one;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(4-ethylphenyl)-2-pyridinyl]pentan-2-one;(4S)-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]pentan-2-one
• PubChem CID: 158523068
• Molecular Formula: C156H124F28N12O12
• Molecular Weight: 2890.72 g/mol
• Exact Mass: 2888.90
• IUPAC Name: (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]pentan-2-one;3-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentoxy]cyclohexa-2,4-dien-1-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(difluoromethyl)-7,7-difluoro-5,6-dihydroindazol-4-one;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(4-ethylphenyl)-2-pyridinyl]pentan-2-one;(4S)-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]pentan-2-one
• SMILES: CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)COC2=CC(=O)CC=C2)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CC3)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3=O)Cc2cc(F)cc(F)c2)ccc1F.CCc1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)cc1.Cc1ccc(-c2cncnc2[C@H](CC(=O)CC2=CCc3ccc(O)cc32)Cc2cc(F)cc(F)c2)cc1
• InChI: InChI=1S/C32H27F8N3O.C32H24F7N3O3.C31H23F8N3O2.C31H26F2N2O2.C30H24F3NO4/c1-2-18-5-7-20(8-6-18)25-4-3-11-41-27(25)21(12-19-13-22(33)16-23(34)14-19)15-24(44)17-43-29-26(28(42-43)30(35)36)31(37,38)9-10-32(29,39)40;1-16(43)24-13-18(4-5-25(24)35)23-3-2-8-40-28(23)19(9-17-10-20(33)14-21(34)11-17)12-22(44)15-42-30-27(29(41-42)31(36)37)26(45)6-7-32(30,38)39;1-16(43)25-13-18(4-5-26(25)34)23-3-2-8-40-27(23)19(9-17-10-20(32)14-21(33)11-17)12-22(44)15-42-29-24(6-7-30(29,35)36)28(41-42)31(37,38)39;1-19-2-4-22(5-3-19)30-17-34-18-35-31(30)24(10-20-11-25(32)15-26(33)12-20)14-28(37)13-23-7-6-21-8-9-27(36)16-29(21)23;1-18(35)28-14-20(7-8-29(28)33)27-6-3-9-34-30(27)21(10-19-11-22(31)15-23(32)12-19)13-25(37)17-38-26-5-2-4-24(36)16-26/h3-8,11,13-14,16,21,30H,2,9-10,12,15,17H2,1H3;2-5,8,10-11,13-14,19,31H,6-7,9,12,15H2,1H3;2-5,8,10-11,13-14,19H,6-7,9,12,15H2,1H3;2-5,7-9,11-12,15-18,24,36H,6,10,13-14H2,1H3;2-3,5-9,11-12,14-16,21H,4,10,13,17H2,1H3/t21-;2*19-;24-;21-/m11101/s1
• InChIKey: HMLMFNTYYYZKAT-ZLRUWNIOSA-N
• XLogP: 36.69
• TPSA: 330.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 47
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2890.72
LogP ≤ 5	36.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]pentan-2-one;3-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentoxy]cyclohexa-2,4-dien-1-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(difluoromethyl)-7,7-difluoro-5,6-dihydroindazol-4-one;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(4-ethylphenyl)-2-pyridinyl]pentan-2-one;(4S)-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]pentan-2-one?

The IUPAC name of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]pentan-2-one;3-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentoxy]cyclohexa-2,4-dien-1-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(difluoromethyl)-7,7-difluoro-5,6-dihydroindazol-4-one;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(4-ethylphenyl)-2-pyridinyl]pentan-2-one;(4S)-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]pentan-2-one (CID 158523068) is (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]pentan-2-one;3-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentoxy]cyclohexa-2,4-dien-1-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(difluoromethyl)-7,7-difluoro-5,6-dihydroindazol-4-one;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(4-ethylphenyl)-2-pyridinyl]pentan-2-one;(4S)-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]pentan-2-one.

What is the SMILES notation for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]pentan-2-one;3-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentoxy]cyclohexa-2,4-dien-1-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(difluoromethyl)-7,7-difluoro-5,6-dihydroindazol-4-one;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(4-ethylphenyl)-2-pyridinyl]pentan-2-one;(4S)-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]pentan-2-one?

The canonical SMILES for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]pentan-2-one;3-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentoxy]cyclohexa-2,4-dien-1-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(difluoromethyl)-7,7-difluoro-5,6-dihydroindazol-4-one;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(4-ethylphenyl)-2-pyridinyl]pentan-2-one;(4S)-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]pentan-2-one is CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)COC2=CC(=O)CC=C2)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CC3)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3=O)Cc2cc(F)cc(F)c2)ccc1F.CCc1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)cc1.Cc1ccc(-c2cncnc2[C@H](CC(=O)CC2=CCc3ccc(O)cc32)Cc2cc(F)cc(F)c2)cc1.

What is the InChIKey of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]pentan-2-one;3-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentoxy]cyclohexa-2,4-dien-1-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(difluoromethyl)-7,7-difluoro-5,6-dihydroindazol-4-one;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(4-ethylphenyl)-2-pyridinyl]pentan-2-one;(4S)-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]pentan-2-one?

The InChIKey is HMLMFNTYYYZKAT-ZLRUWNIOSA-N. The full InChI is InChI=1S/C32H27F8N3O.C32H24F7N3O3.C31H23F8N3O2.C31H26F2N2O2.C30H24F3NO4/c1-2-18-5-7-20(8-6-18)25-4-3-11-41-27(25)21(12-19-13-22(33)16-23(34)14-19)15-24(44)17-43-29-26(28(42-43)30(35)36)31(37,38)9-10-32(29,39)40;1-16(43)24-13-18(4-5-25(24)35)23-3-2-8-40-28(23)19(9-17-10-20(33)14-21(34)11-17)12-22(44)15-42-30-27(29(41-42)31(36)37)26(45)6-7-32(30,38)39;1-16(43)25-13-18(4-5-26(25)34)23-3-2-8-40-27(23)19(9-17-10-20(32)14-21(33)11-17)12-22(44)15-42-29-24(6-7-30(29,35)36)28(41-42)31(37,38)39;1-19-2-4-22(5-3-19)30-17-34-18-35-31(30)24(10-20-11-25(32)15-26(33)12-20)14-28(37)13-23-7-6-21-8-9-27(36)16-29(21)23;1-18(35)28-14-20(7-8-29(28)33)27-6-3-9-34-30(27)21(10-19-11-22(31)15-23(32)12-19)13-25(37)17-38-26-5-2-4-24(36)16-26/h3-8,11,13-14,16,21,30H,2,9-10,12,15,17H2,1H3;2-5,8,10-11,13-14,19,31H,6-7,9,12,15H2,1H3;2-5,8,10-11,13-14,19H,6-7,9,12,15H2,1H3;2-5,7-9,11-12,15-18,24,36H,6,10,13-14H2,1H3;2-3,5-9,11-12,14-16,21H,4,10,13,17H2,1H3/t21-;2*19-;24-;21-/m11101/s1.

What are the key properties of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]pentan-2-one;3-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentoxy]cyclohexa-2,4-dien-1-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(difluoromethyl)-7,7-difluoro-5,6-dihydroindazol-4-one;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(4-ethylphenyl)-2-pyridinyl]pentan-2-one;(4S)-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]pentan-2-one?

(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]pentan-2-one;3-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentoxy]cyclohexa-2,4-dien-1-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(difluoromethyl)-7,7-difluoro-5,6-dihydroindazol-4-one;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(4-ethylphenyl)-2-pyridinyl]pentan-2-one;(4S)-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]pentan-2-one has a molecular weight of 2890.72 g/mol, XLogP of 36.69, 47 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]pentan-2-one;3-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentoxy]cyclohexa-2,4-dien-1-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(difluoromethyl)-7,7-difluoro-5,6-dihydroindazol-4-one;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(4-ethylphenyl)-2-pyridinyl]pentan-2-one;(4S)-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]pentan-2-one is sourced from PubChem (CID 158523068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).