(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-[5-(3-acetyl-4-fluorophenyl)-2-[2-(2-methyl-4-pyridinyl)ethynyl]pyrimidin-4-yl]-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

C121H91F24N11O8 — CID 157269803

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-[5-(3-acetyl-4-fluorophenyl)-2-[2-(2-methyl-4-pyridinyl)ethynyl]pyrimidin-4-yl]-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-[5-(3-acetyl-4-fluorophenyl)-2-[2-(2-methyl-4-pyridinyl)ethynyl]pyrimidin-4-yl]-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 157269803) has the molecular formula C121H91F24N11O8 and a molecular weight of 2283.08 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-[5-(3-acetyl-4-fluorophenyl)-2-[2-(2-methyl-4-pyridinyl)ethynyl]pyrimidin-4-yl]-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-[5-(3-acetyl-4-fluorophenyl)-2-[2-(2-methyl-4-pyridinyl)ethynyl]pyrimidin-4-yl]-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: 157269803
• Molecular Formula: C121H91F24N11O8
• Molecular Weight: 2283.08 g/mol
• Exact Mass: 2281.67
• 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-[5-(3-acetyl-4-fluorophenyl)-2-[2-(2-methyl-4-pyridinyl)ethynyl]pyrimidin-4-yl]-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(-c2cnc(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.C40H33F8N3O3.C39H27F8N5O2/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;1-21(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;1-19-9-21(7-8-48-19)3-6-33-49-17-30(23-4-5-32(42)28(14-23)20(2)53)35(50-33)24(10-22-11-25(40)15-26(41)12-22)13-27(54)18-52-37-34(36(51-52)39(45,46)47)29-16-31(29)38(37,43)44/h3-11,15-16,18-19,25,33-34,56H,14,17,20-21H2,1-2H3;5-8,14-15,17-18,24,31-32,54H,2-4,10-11,13,16,19-20H2,1H3;4-5,7-9,11-12,14-15,17,24,29,31H,10,13,16,18H2,1-2H3/t25-,33+,34-,40?;24-,31+,32-;24-,29+,31-/m111/s1
• InChIKey: AYKDQQVZMUVNAX-OAMNVFHPSA-N
• XLogP: 26.14
• TPSA: 260.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2283.08
LogP ≤ 5	26.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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-[5-(3-acetyl-4-fluorophenyl)-2-[2-(2-methyl-4-pyridinyl)ethynyl]pyrimidin-4-yl]-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-[5-(3-acetyl-4-fluorophenyl)-2-[2-(2-methyl-4-pyridinyl)ethynyl]pyrimidin-4-yl]-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 157269803) 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-[5-(3-acetyl-4-fluorophenyl)-2-[2-(2-methyl-4-pyridinyl)ethynyl]pyrimidin-4-yl]-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-[5-(3-acetyl-4-fluorophenyl)-2-[2-(2-methyl-4-pyridinyl)ethynyl]pyrimidin-4-yl]-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-[5-(3-acetyl-4-fluorophenyl)-2-[2-(2-methyl-4-pyridinyl)ethynyl]pyrimidin-4-yl]-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(-c2cnc(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-[5-(3-acetyl-4-fluorophenyl)-2-[2-(2-methyl-4-pyridinyl)ethynyl]pyrimidin-4-yl]-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 AYKDQQVZMUVNAX-OAMNVFHPSA-N. The full InChI is InChI=1S/C42H31F8N3O3.C40H33F8N3O3.C39H27F8N5O2/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;1-21(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;1-19-9-21(7-8-48-19)3-6-33-49-17-30(23-4-5-32(42)28(14-23)20(2)53)35(50-33)24(10-22-11-25(40)15-26(41)12-22)13-27(54)18-52-37-34(36(51-52)39(45,46)47)29-16-31(29)38(37,43)44/h3-11,15-16,18-19,25,33-34,56H,14,17,20-21H2,1-2H3;5-8,14-15,17-18,24,31-32,54H,2-4,10-11,13,16,19-20H2,1H3;4-5,7-9,11-12,14-15,17,24,29,31H,10,13,16,18H2,1-2H3/t25-,33+,34-,40?;24-,31+,32-;24-,29+,31-/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-[5-(3-acetyl-4-fluorophenyl)-2-[2-(2-methyl-4-pyridinyl)ethynyl]pyrimidin-4-yl]-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-[5-(3-acetyl-4-fluorophenyl)-2-[2-(2-methyl-4-pyridinyl)ethynyl]pyrimidin-4-yl]-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 2283.08 g/mol, XLogP of 26.14, 28 rotatable bonds, 2 hydrogen bond donors, and 19 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-[5-(3-acetyl-4-fluorophenyl)-2-[2-(2-methyl-4-pyridinyl)ethynyl]pyrimidin-4-yl]-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 157269803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).