(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(1-hydroxycyclohexyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-(3-hydroxy-3-phenylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(2-methyl-4-pyridinyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one

C122H92F24N10O8 — CID 157272113

About (4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(1-hydroxycyclohexyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-(3-hydroxy-3-phenylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(2-methyl-4-pyridinyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one

(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(1-hydroxycyclohexyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-(3-hydroxy-3-phenylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(2-methyl-4-pyridinyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one (PubChem CID 157272113) has the molecular formula C122H92F24N10O8 and a molecular weight of 2282.09 g/mol. Its IUPAC name is (4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(1-hydroxycyclohexyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-(3-hydroxy-3-phenylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(2-methyl-4-pyridinyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(1-hydroxycyclohexyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-(3-hydroxy-3-phenylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(2-methyl-4-pyridinyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one
• PubChem CID: 157272113
• Molecular Formula: C122H92F24N10O8
• Molecular Weight: 2282.09 g/mol
• Exact Mass: 2280.67
• IUPAC Name: (4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(1-hydroxycyclohexyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-(3-hydroxy-3-phenylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(2-methyl-4-pyridinyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one
• SMILES: CC(=O)c1cc(-c2ccc(C#CC(C)(O)c3ccccc3)nc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2ccc(C#CC3(O)CCCCC3)nc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2ccc(C#Cc3ccnc(C)c3)nc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)ccc1F
• InChI: InChI=1S/C42H31F8N3O3.C40H28F8N4O2.C40H33F8N3O3/c1-22(54)32-18-24(8-11-35(32)45)31-10-9-29(12-13-40(2,56)26-6-4-3-5-7-26)51-37(31)25(14-23-15-27(43)19-28(44)16-23)17-30(55)21-53-39-36(38(52-53)42(48,49)50)33-20-34(33)41(39,46)47;1-20-11-22(9-10-49-20)3-5-28-6-7-30(24-4-8-34(43)31(16-24)21(2)53)36(50-28)25(12-23-13-26(41)17-27(42)14-23)15-29(54)19-52-38-35(37(51-52)40(46,47)48)32-18-33(32)39(38,44)45;1-21(52)30-17-23(5-8-33(30)43)29-7-6-27(9-12-38(54)10-3-2-4-11-38)49-35(29)24(13-22-14-25(41)18-26(42)15-22)16-28(53)20-51-37-34(36(50-51)40(46,47)48)31-19-32(31)39(37,44)45/h3-11,15-16,18-19,25,33-34,56H,14,17,20-21H2,1-2H3;4,6-11,13-14,16-17,25,32-33H,12,15,18-19H2,1-2H3;5-8,14-15,17-18,24,31-32,54H,2-4,10-11,13,16,19-20H2,1H3/t25-,33+,34-,40?;25-,32+,33-;24-,31+,32-/m111/s1
• InChIKey: AYQXJXUZUSDNRO-CKQCANPESA-N
• XLogP: 26.74
• TPSA: 247.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2282.09
LogP ≤ 5	26.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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)-6-[2-(1-hydroxycyclohexyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-(3-hydroxy-3-phenylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(2-methyl-4-pyridinyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one?

The IUPAC name of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(1-hydroxycyclohexyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-(3-hydroxy-3-phenylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(2-methyl-4-pyridinyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one (CID 157272113) is (4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(1-hydroxycyclohexyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-(3-hydroxy-3-phenylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(2-methyl-4-pyridinyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one.

What is the SMILES notation for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(1-hydroxycyclohexyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-(3-hydroxy-3-phenylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(2-methyl-4-pyridinyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one?

The canonical SMILES for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(1-hydroxycyclohexyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-(3-hydroxy-3-phenylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(2-methyl-4-pyridinyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one is CC(=O)c1cc(-c2ccc(C#CC(C)(O)c3ccccc3)nc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2ccc(C#CC3(O)CCCCC3)nc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2ccc(C#Cc3ccnc(C)c3)nc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)ccc1F.

What is the InChIKey of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(1-hydroxycyclohexyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-(3-hydroxy-3-phenylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(2-methyl-4-pyridinyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one?

The InChIKey is AYQXJXUZUSDNRO-CKQCANPESA-N. The full InChI is InChI=1S/C42H31F8N3O3.C40H28F8N4O2.C40H33F8N3O3/c1-22(54)32-18-24(8-11-35(32)45)31-10-9-29(12-13-40(2,56)26-6-4-3-5-7-26)51-37(31)25(14-23-15-27(43)19-28(44)16-23)17-30(55)21-53-39-36(38(52-53)42(48,49)50)33-20-34(33)41(39,46)47;1-20-11-22(9-10-49-20)3-5-28-6-7-30(24-4-8-34(43)31(16-24)21(2)53)36(50-28)25(12-23-13-26(41)17-27(42)14-23)15-29(54)19-52-38-35(37(51-52)40(46,47)48)32-18-33(32)39(38,44)45;1-21(52)30-17-23(5-8-33(30)43)29-7-6-27(9-12-38(54)10-3-2-4-11-38)49-35(29)24(13-22-14-25(41)18-26(42)15-22)16-28(53)20-51-37-34(36(50-51)40(46,47)48)31-19-32(31)39(37,44)45/h3-11,15-16,18-19,25,33-34,56H,14,17,20-21H2,1-2H3;4,6-11,13-14,16-17,25,32-33H,12,15,18-19H2,1-2H3;5-8,14-15,17-18,24,31-32,54H,2-4,10-11,13,16,19-20H2,1H3/t25-,33+,34-,40?;25-,32+,33-;24-,31+,32-/m111/s1.

What are the key properties of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(1-hydroxycyclohexyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-(3-hydroxy-3-phenylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(2-methyl-4-pyridinyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one?

(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(1-hydroxycyclohexyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-(3-hydroxy-3-phenylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(2-methyl-4-pyridinyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one has a molecular weight of 2282.09 g/mol, XLogP of 26.74, 28 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(1-hydroxycyclohexyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-(3-hydroxy-3-phenylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(2-methyl-4-pyridinyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one is sourced from PubChem (CID 157272113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).