(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(1-hydroxycyclopentyl)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;6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-pyridinyl]-2,3-dihydroinden-1-one;5-[2-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-(3-oxo-1,2-dihydroinden-5-yl)-2-pyridinyl]ethynyl]-1H-pyridin-2-one

C122H91F22N11O8 — CID 159900568

About (4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(1-hydroxycyclopentyl)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;6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-pyridinyl]-2,3-dihydroinden-1-one;5-[2-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-(3-oxo-1,2-dihydroinden-5-yl)-2-pyridinyl]ethynyl]-1H-pyridin-2-one

(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(1-hydroxycyclopentyl)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;6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-pyridinyl]-2,3-dihydroinden-1-one;5-[2-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-(3-oxo-1,2-dihydroinden-5-yl)-2-pyridinyl]ethynyl]-1H-pyridin-2-one (PubChem CID 159900568) has the molecular formula C122H91F22N11O8 and a molecular weight of 2257.09 g/mol. Its IUPAC name is (4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(1-hydroxycyclopentyl)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;6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-pyridinyl]-2,3-dihydroinden-1-one;5-[2-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-(3-oxo-1,2-dihydroinden-5-yl)-2-pyridinyl]ethynyl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: (4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(1-hydroxycyclopentyl)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;6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-pyridinyl]-2,3-dihydroinden-1-one;5-[2-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-(3-oxo-1,2-dihydroinden-5-yl)-2-pyridinyl]ethynyl]-1H-pyridin-2-one
• PubChem CID: 159900568
• Molecular Formula: C122H91F22N11O8
• Molecular Weight: 2257.09 g/mol
• Exact Mass: 2255.67
• IUPAC Name: (4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(1-hydroxycyclopentyl)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;6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-pyridinyl]-2,3-dihydroinden-1-one;5-[2-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-(3-oxo-1,2-dihydroinden-5-yl)-2-pyridinyl]ethynyl]-1H-pyridin-2-one
• SMILES: CC(=O)c1cc(-c2ccc(C#CC3(O)CCCC3)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.CN(C)c1ccc(C#Cc2ccc(-c3ccc4c(c3)C(=O)CC4)c([C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)n2)cc1.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#Cc2ccc(=O)[nH]c2)ccc1-c1ccc2c(c1)C(=O)CC2)Cn1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21
• InChI: InChI=1S/C43H33F7N4O2.C40H27F7N4O3.C39H31F8N3O3/c1-53(2)31-11-4-23(5-12-31)3-9-30-10-13-33(26-7-6-25-8-14-37(56)34(25)19-26)39(51-30)27(15-24-16-28(44)20-29(45)17-24)18-32(55)22-54-41-38(40(52-54)43(48,49)50)35-21-36(35)42(41,46)47;41-25-12-21(13-26(42)16-25)11-24(14-28(52)19-51-38-35(37(50-51)40(45,46)47)31-17-32(31)39(38,43)44)36-29(23-4-3-22-5-9-33(53)30(22)15-23)8-7-27(49-36)6-1-20-2-10-34(54)48-18-20;1-20(51)29-16-22(4-7-32(29)42)28-6-5-26(8-11-37(53)9-2-3-10-37)48-34(28)23(12-21-13-24(40)17-25(41)14-21)15-27(52)19-50-36-33(35(49-50)39(45,46)47)30-18-31(30)38(36,43)44/h4-7,10-13,16-17,19-20,27,35-36H,8,14-15,18,21-22H2,1-2H3;2-4,7-8,10,12-13,15-16,18,24,31-32H,5,9,11,14,17,19H2,(H,48,54);4-7,13-14,16-17,23,30-31,53H,2-3,9-10,12,15,18-19H2,1H3/t27-,35+,36-;24-,31+,32-;23-,30+,31-/m111/s1
• InChIKey: NVXCFWFBEGNPQI-QIQMNEOQSA-N
• XLogP: 25.12
• TPSA: 250.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2257.09
LogP ≤ 5	25.12
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-hydroxycyclopentyl)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;6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-pyridinyl]-2,3-dihydroinden-1-one;5-[2-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-(3-oxo-1,2-dihydroinden-5-yl)-2-pyridinyl]ethynyl]-1H-pyridin-2-one?

The IUPAC name of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(1-hydroxycyclopentyl)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;6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-pyridinyl]-2,3-dihydroinden-1-one;5-[2-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-(3-oxo-1,2-dihydroinden-5-yl)-2-pyridinyl]ethynyl]-1H-pyridin-2-one (CID 159900568) is (4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(1-hydroxycyclopentyl)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;6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-pyridinyl]-2,3-dihydroinden-1-one;5-[2-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-(3-oxo-1,2-dihydroinden-5-yl)-2-pyridinyl]ethynyl]-1H-pyridin-2-one.

What is the SMILES notation for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(1-hydroxycyclopentyl)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;6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-pyridinyl]-2,3-dihydroinden-1-one;5-[2-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-(3-oxo-1,2-dihydroinden-5-yl)-2-pyridinyl]ethynyl]-1H-pyridin-2-one?

The canonical SMILES for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(1-hydroxycyclopentyl)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;6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-pyridinyl]-2,3-dihydroinden-1-one;5-[2-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-(3-oxo-1,2-dihydroinden-5-yl)-2-pyridinyl]ethynyl]-1H-pyridin-2-one is CC(=O)c1cc(-c2ccc(C#CC3(O)CCCC3)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.CN(C)c1ccc(C#Cc2ccc(-c3ccc4c(c3)C(=O)CC4)c([C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)n2)cc1.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#Cc2ccc(=O)[nH]c2)ccc1-c1ccc2c(c1)C(=O)CC2)Cn1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21.

What is the InChIKey of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(1-hydroxycyclopentyl)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;6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-pyridinyl]-2,3-dihydroinden-1-one;5-[2-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-(3-oxo-1,2-dihydroinden-5-yl)-2-pyridinyl]ethynyl]-1H-pyridin-2-one?

The InChIKey is NVXCFWFBEGNPQI-QIQMNEOQSA-N. The full InChI is InChI=1S/C43H33F7N4O2.C40H27F7N4O3.C39H31F8N3O3/c1-53(2)31-11-4-23(5-12-31)3-9-30-10-13-33(26-7-6-25-8-14-37(56)34(25)19-26)39(51-30)27(15-24-16-28(44)20-29(45)17-24)18-32(55)22-54-41-38(40(52-54)43(48,49)50)35-21-36(35)42(41,46)47;41-25-12-21(13-26(42)16-25)11-24(14-28(52)19-51-38-35(37(50-51)40(45,46)47)31-17-32(31)39(38,43)44)36-29(23-4-3-22-5-9-33(53)30(22)15-23)8-7-27(49-36)6-1-20-2-10-34(54)48-18-20;1-20(51)29-16-22(4-7-32(29)42)28-6-5-26(8-11-37(53)9-2-3-10-37)48-34(28)23(12-21-13-24(40)17-25(41)14-21)15-27(52)19-50-36-33(35(49-50)39(45,46)47)30-18-31(30)38(36,43)44/h4-7,10-13,16-17,19-20,27,35-36H,8,14-15,18,21-22H2,1-2H3;2-4,7-8,10,12-13,15-16,18,24,31-32H,5,9,11,14,17,19H2,(H,48,54);4-7,13-14,16-17,23,30-31,53H,2-3,9-10,12,15,18-19H2,1H3/t27-,35+,36-;24-,31+,32-;23-,30+,31-/m111/s1.

What are the key properties of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(1-hydroxycyclopentyl)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;6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-pyridinyl]-2,3-dihydroinden-1-one;5-[2-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-(3-oxo-1,2-dihydroinden-5-yl)-2-pyridinyl]ethynyl]-1H-pyridin-2-one?

(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(1-hydroxycyclopentyl)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;6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-pyridinyl]-2,3-dihydroinden-1-one;5-[2-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-(3-oxo-1,2-dihydroinden-5-yl)-2-pyridinyl]ethynyl]-1H-pyridin-2-one has a molecular weight of 2257.09 g/mol, XLogP of 25.12, 26 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-hydroxycyclopentyl)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;6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-pyridinyl]-2,3-dihydroinden-1-one;5-[2-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-(3-oxo-1,2-dihydroinden-5-yl)-2-pyridinyl]ethynyl]-1H-pyridin-2-one is sourced from PubChem (CID 159900568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).