(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7-hydroxy-7-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4-bromopyrazole-3-carbonitrile;(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-1-[2-(difluoromethyl)benzimidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one

C127H103BrF19N13O9 — CID 158890573

About (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7-hydroxy-7-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4-bromopyrazole-3-carbonitrile;(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-1-[2-(difluoromethyl)benzimidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one

(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7-hydroxy-7-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4-bromopyrazole-3-carbonitrile;(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-1-[2-(difluoromethyl)benzimidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one (PubChem CID 158890573) has the molecular formula C127H103BrF19N13O9 and a molecular weight of 2396.17 g/mol. Its IUPAC name is (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7-hydroxy-7-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4-bromopyrazole-3-carbonitrile;(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-1-[2-(difluoromethyl)benzimidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7-hydroxy-7-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4-bromopyrazole-3-carbonitrile;(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-1-[2-(difluoromethyl)benzimidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one
• PubChem CID: 158890573
• Molecular Formula: C127H103BrF19N13O9
• Molecular Weight: 2396.17 g/mol
• Exact Mass: 2393.69
• IUPAC Name: (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7-hydroxy-7-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4-bromopyrazole-3-carbonitrile;(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-1-[2-(difluoromethyl)benzimidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one
• SMILES: CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(Br)c(C#N)n2)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(C#CC(C)(C)C)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(C)(O)CCC3)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)Cn2c(C(F)F)nc3ccccc32)Cc2cc(F)cc(F)c2)c1
• InChI: InChI=1S/C34H29F6N3O2.C33H29F6N3O3.C32H25F4N3O2.C28H20BrF3N4O2/c1-20(44)29-16-22(7-8-30(29)37)28-6-5-11-41-31(28)24(12-21-13-25(35)17-26(36)14-21)15-27(45)19-43-18-23(9-10-33(2,3)4)32(42-43)34(38,39)40;1-18(43)27-15-20(7-8-28(27)36)25-6-4-10-40-29(25)21(11-19-12-22(34)16-23(35)13-19)14-24(44)17-42-31-26(5-3-9-32(31,2)45)30(41-42)33(37,38)39;1-19(40)21-6-4-7-22(15-21)27-8-5-11-37-30(27)23(12-20-13-24(33)17-25(34)14-20)16-26(41)18-39-29-10-3-2-9-28(29)38-32(39)31(35)36;1-16(37)24-11-18(4-5-26(24)32)23-3-2-6-34-28(23)19(7-17-8-20(30)12-21(31)9-17)10-22(38)14-36-15-25(29)27(13-33)35-36/h5-8,11,13-14,16-18,24H,12,15,19H2,1-4H3;4,6-8,10,12-13,15-16,21,45H,3,5,9,11,14,17H2,1-2H3;2-11,13-15,17,23,31H,12,16,18H2,1H3;2-6,8-9,11-12,15,19H,7,10,14H2,1H3/t24-;21-,32?;23-;19-/m1111/s1
• InChIKey: JEEHSGVNCHFTQD-BGRCTZEMSA-N
• XLogP: 28.77
• TPSA: 303.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 37
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2396.17
LogP ≤ 5	28.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

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-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7-hydroxy-7-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4-bromopyrazole-3-carbonitrile;(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-1-[2-(difluoromethyl)benzimidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one?

The IUPAC name of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7-hydroxy-7-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4-bromopyrazole-3-carbonitrile;(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-1-[2-(difluoromethyl)benzimidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one (CID 158890573) is (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7-hydroxy-7-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4-bromopyrazole-3-carbonitrile;(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-1-[2-(difluoromethyl)benzimidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one.

What is the SMILES notation for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7-hydroxy-7-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4-bromopyrazole-3-carbonitrile;(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-1-[2-(difluoromethyl)benzimidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one?

The canonical SMILES for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7-hydroxy-7-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4-bromopyrazole-3-carbonitrile;(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-1-[2-(difluoromethyl)benzimidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one is CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(Br)c(C#N)n2)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(C#CC(C)(C)C)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(C)(O)CCC3)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)Cn2c(C(F)F)nc3ccccc32)Cc2cc(F)cc(F)c2)c1.

What is the InChIKey of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7-hydroxy-7-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4-bromopyrazole-3-carbonitrile;(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-1-[2-(difluoromethyl)benzimidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one?

The InChIKey is JEEHSGVNCHFTQD-BGRCTZEMSA-N. The full InChI is InChI=1S/C34H29F6N3O2.C33H29F6N3O3.C32H25F4N3O2.C28H20BrF3N4O2/c1-20(44)29-16-22(7-8-30(29)37)28-6-5-11-41-31(28)24(12-21-13-25(35)17-26(36)14-21)15-27(45)19-43-18-23(9-10-33(2,3)4)32(42-43)34(38,39)40;1-18(43)27-15-20(7-8-28(27)36)25-6-4-10-40-29(25)21(11-19-12-22(34)16-23(35)13-19)14-24(44)17-42-31-26(5-3-9-32(31,2)45)30(41-42)33(37,38)39;1-19(40)21-6-4-7-22(15-21)27-8-5-11-37-30(27)23(12-20-13-24(33)17-25(34)14-20)16-26(41)18-39-29-10-3-2-9-28(29)38-32(39)31(35)36;1-16(37)24-11-18(4-5-26(24)32)23-3-2-6-34-28(23)19(7-17-8-20(30)12-21(31)9-17)10-22(38)14-36-15-25(29)27(13-33)35-36/h5-8,11,13-14,16-18,24H,12,15,19H2,1-4H3;4,6-8,10,12-13,15-16,21,45H,3,5,9,11,14,17H2,1-2H3;2-11,13-15,17,23,31H,12,16,18H2,1H3;2-6,8-9,11-12,15,19H,7,10,14H2,1H3/t24-;21-,32?;23-;19-/m1111/s1.

What are the key properties of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7-hydroxy-7-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4-bromopyrazole-3-carbonitrile;(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-1-[2-(difluoromethyl)benzimidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one?

(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7-hydroxy-7-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4-bromopyrazole-3-carbonitrile;(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-1-[2-(difluoromethyl)benzimidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one has a molecular weight of 2396.17 g/mol, XLogP of 28.77, 37 rotatable bonds, 1 hydrogen bond donors, and 22 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-[4-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[7-hydroxy-7-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4-bromopyrazole-3-carbonitrile;(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-1-[2-(difluoromethyl)benzimidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one is sourced from PubChem (CID 158890573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).