(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(ethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]pentan-2-one;(4S)-4-[5-(3-acetylphenyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one

C157H124F30N16O13 — CID 158979127

About (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(ethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]pentan-2-one;(4S)-4-[5-(3-acetylphenyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one

(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(ethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]pentan-2-one;(4S)-4-[5-(3-acetylphenyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one (PubChem CID 158979127) has the molecular formula C157H124F30N16O13 and a molecular weight of 3012.76 g/mol. Its IUPAC name is (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(ethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]pentan-2-one;(4S)-4-[5-(3-acetylphenyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(ethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]pentan-2-one;(4S)-4-[5-(3-acetylphenyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one
• PubChem CID: 158979127
• Molecular Formula: C157H124F30N16O13
• Molecular Weight: 3012.76 g/mol
• Exact Mass: 3010.91
• IUPAC Name: (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(ethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]pentan-2-one;(4S)-4-[5-(3-acetylphenyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one
• SMILES: CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(C(N)=O)c(C(F)(F)F)n2)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CCC3)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)Cn2c(C(F)(F)F)nc3ccc(OC(F)(F)F)cc32)Cc2cc(F)cc(F)c2)c1.CC(=O)c1cccc(-c2cncnc2[C@H](CC(=O)CC2=CCc3ccc(O)cc32)Cc2cc(F)cc(F)c2)c1.CCNCc1cn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(C)=O)c2)nc1C(F)(F)F
• InChI: InChI=1S/C33H23F8N3O3.C32H25F8N3O2.C32H26F2N2O3.C31H28F6N4O2.C29H22F6N4O3/c1-18(45)20-4-2-5-21(13-20)27-6-3-9-42-30(27)22(10-19-11-23(34)15-24(35)12-19)14-25(46)17-44-29-16-26(47-33(39,40)41)7-8-28(29)43-31(44)32(36,37)38;1-17(44)26-14-19(6-7-27(26)35)24-5-3-9-41-28(24)20(10-18-11-21(33)15-22(34)12-18)13-23(45)16-43-30-25(4-2-8-31(30,36)37)29(42-43)32(38,39)40;1-19(37)22-3-2-4-23(12-22)31-17-35-18-36-32(31)25(9-20-10-26(33)15-27(34)11-20)14-29(39)13-24-6-5-21-7-8-28(38)16-30(21)24;1-3-38-15-22-16-41(40-30(22)31(35,36)37)17-25(43)12-21(9-19-10-23(32)14-24(33)11-19)29-26(5-4-8-39-29)20-6-7-28(34)27(13-20)18(2)42;1-15(40)23-11-17(4-5-25(23)32)22-3-2-6-37-26(22)18(7-16-8-19(30)12-20(31)9-16)10-21(41)13-39-14-24(28(36)42)27(38-39)29(33,34)35/h2-9,11-13,15-16,22H,10,14,17H2,1H3;3,5-7,9,11-12,14-15,20H,2,4,8,10,13,16H2,1H3;2-4,6-8,10-12,15-18,25,38H,5,9,13-14H2,1H3;4-8,10-11,13-14,16,21,38H,3,9,12,15,17H2,1-2H3;2-6,8-9,11-12,14,18H,7,10,13H2,1H3,(H2,36,42)/t22-;20-;25-;21-;18-/m11011/s1
• InChIKey: JOTQNSMJFMYVFN-WYOVCTPQSA-N
• XLogP: 35.47
• TPSA: 403.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 50
• Heavy Atoms: 216
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3012.76
LogP ≤ 5	35.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(ethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]pentan-2-one;(4S)-4-[5-(3-acetylphenyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one?

The IUPAC name of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(ethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]pentan-2-one;(4S)-4-[5-(3-acetylphenyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one (CID 158979127) is (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(ethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]pentan-2-one;(4S)-4-[5-(3-acetylphenyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one.

What is the SMILES notation for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(ethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]pentan-2-one;(4S)-4-[5-(3-acetylphenyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one?

The canonical SMILES for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(ethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]pentan-2-one;(4S)-4-[5-(3-acetylphenyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one is CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(C(N)=O)c(C(F)(F)F)n2)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CCC3)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)Cn2c(C(F)(F)F)nc3ccc(OC(F)(F)F)cc32)Cc2cc(F)cc(F)c2)c1.CC(=O)c1cccc(-c2cncnc2[C@H](CC(=O)CC2=CCc3ccc(O)cc32)Cc2cc(F)cc(F)c2)c1.CCNCc1cn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(C)=O)c2)nc1C(F)(F)F.

What is the InChIKey of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(ethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]pentan-2-one;(4S)-4-[5-(3-acetylphenyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one?

The InChIKey is JOTQNSMJFMYVFN-WYOVCTPQSA-N. The full InChI is InChI=1S/C33H23F8N3O3.C32H25F8N3O2.C32H26F2N2O3.C31H28F6N4O2.C29H22F6N4O3/c1-18(45)20-4-2-5-21(13-20)27-6-3-9-42-30(27)22(10-19-11-23(34)15-24(35)12-19)14-25(46)17-44-29-16-26(47-33(39,40)41)7-8-28(29)43-31(44)32(36,37)38;1-17(44)26-14-19(6-7-27(26)35)24-5-3-9-41-28(24)20(10-18-11-21(33)15-22(34)12-18)13-23(45)16-43-30-25(4-2-8-31(30,36)37)29(42-43)32(38,39)40;1-19(37)22-3-2-4-23(12-22)31-17-35-18-36-32(31)25(9-20-10-26(33)15-27(34)11-20)14-29(39)13-24-6-5-21-7-8-28(38)16-30(21)24;1-3-38-15-22-16-41(40-30(22)31(35,36)37)17-25(43)12-21(9-19-10-23(32)14-24(33)11-19)29-26(5-4-8-39-29)20-6-7-28(34)27(13-20)18(2)42;1-15(40)23-11-17(4-5-25(23)32)22-3-2-6-37-26(22)18(7-16-8-19(30)12-20(31)9-16)10-21(41)13-39-14-24(28(36)42)27(38-39)29(33,34)35/h2-9,11-13,15-16,22H,10,14,17H2,1H3;3,5-7,9,11-12,14-15,20H,2,4,8,10,13,16H2,1H3;2-4,6-8,10-12,15-18,25,38H,5,9,13-14H2,1H3;4-8,10-11,13-14,16,21,38H,3,9,12,15,17H2,1-2H3;2-6,8-9,11-12,14,18H,7,10,13H2,1H3,(H2,36,42)/t22-;20-;25-;21-;18-/m11011/s1.

What are the key properties of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(ethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]pentan-2-one;(4S)-4-[5-(3-acetylphenyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one?

(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(ethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]pentan-2-one;(4S)-4-[5-(3-acetylphenyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one has a molecular weight of 3012.76 g/mol, XLogP of 35.47, 50 rotatable bonds, 3 hydrogen bond donors, and 28 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-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(ethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]pentan-2-one;(4S)-4-[5-(3-acetylphenyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one is sourced from PubChem (CID 158979127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).