6-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-[2-(2-methyl-4-pyridinyl)ethynyl]pyrimidin-5-yl]-2,3-dihydroinden-1-one;6-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(2-phenylethynyl)pyrimidin-5-yl]-2,3-dihydroinden-1-one;4-[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]benzonitrile

C122H84F23N13O6 — CID 158287214

About 6-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-[2-(2-methyl-4-pyridinyl)ethynyl]pyrimidin-5-yl]-2,3-dihydroinden-1-one;6-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(2-phenylethynyl)pyrimidin-5-yl]-2,3-dihydroinden-1-one;4-[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]benzonitrile

6-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-[2-(2-methyl-4-pyridinyl)ethynyl]pyrimidin-5-yl]-2,3-dihydroinden-1-one;6-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(2-phenylethynyl)pyrimidin-5-yl]-2,3-dihydroinden-1-one;4-[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]benzonitrile (PubChem CID 158287214) has the molecular formula C122H84F23N13O6 and a molecular weight of 2265.05 g/mol. Its IUPAC name is 6-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-[2-(2-methyl-4-pyridinyl)ethynyl]pyrimidin-5-yl]-2,3-dihydroinden-1-one;6-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(2-phenylethynyl)pyrimidin-5-yl]-2,3-dihydroinden-1-one;4-[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]benzonitrile.

Molecular Properties

• Compound Name: 6-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-[2-(2-methyl-4-pyridinyl)ethynyl]pyrimidin-5-yl]-2,3-dihydroinden-1-one;6-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(2-phenylethynyl)pyrimidin-5-yl]-2,3-dihydroinden-1-one;4-[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]benzonitrile
• PubChem CID: 158287214
• Molecular Formula: C122H84F23N13O6
• Molecular Weight: 2265.05 g/mol
• Exact Mass: 2263.63
• IUPAC Name: 6-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-[2-(2-methyl-4-pyridinyl)ethynyl]pyrimidin-5-yl]-2,3-dihydroinden-1-one;6-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(2-phenylethynyl)pyrimidin-5-yl]-2,3-dihydroinden-1-one;4-[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]benzonitrile
• SMILES: Cc1cc(C#Cc2ncc(-c3ccc4c(c3)C(=O)CC4)c([C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)Cc3cc(F)cc(F)c3)n2)ccn1.N#Cc1ccc(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#Cc2ccccc2)ncc1-c1ccc2c(c1)C(=O)CC2)Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F
• InChI: InChI=1S/C42H27F7N4O2.C40H29F8N5O2.C40H28F8N4O2/c43-28-14-24(15-29(44)18-28)13-27(16-31(54)21-53-40-37(39(52-53)42(47,48)49)34-19-35(34)41(40,45)46)38-32(26-7-6-25-8-12-36(55)33(25)17-26)11-10-30(51-38)9-5-22-1-3-23(20-50)4-2-22;1-21-12-22(8-11-49-21)2-7-33-50-19-31(25-4-3-24-5-6-32(55)30(24)17-25)35(51-33)26(13-23-14-27(41)18-28(42)15-23)16-29(54)20-53-37-34(36(52-53)38(43)44)39(45,46)9-10-40(37,47)48;41-27-15-23(16-28(42)19-27)14-26(17-29(53)21-52-37-34(36(51-52)38(43)44)39(45,46)12-13-40(37,47)48)35-31(25-8-7-24-9-10-32(54)30(24)18-25)20-49-33(50-35)11-6-22-4-2-1-3-5-22/h1-4,6-7,10-11,14-15,17-18,27,34-35H,8,12-13,16,19,21H2;3-4,8,11-12,14-15,17-19,26,38H,5-6,9-10,13,16,20H2,1H3;1-5,7-8,15-16,18-20,26,38H,9-10,12-14,17,21H2/t27-,34+,35-;2*26-/m111/s1
• InChIKey: GKXQCKMDGSRVHA-XBXUDUNWSA-N
• XLogP: 26.64
• TPSA: 257.01 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2265.05
LogP ≤ 5	26.64
H-Bond Donors ≤ 5	0
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 6-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-[2-(2-methyl-4-pyridinyl)ethynyl]pyrimidin-5-yl]-2,3-dihydroinden-1-one;6-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(2-phenylethynyl)pyrimidin-5-yl]-2,3-dihydroinden-1-one;4-[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]benzonitrile?

The IUPAC name of 6-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-[2-(2-methyl-4-pyridinyl)ethynyl]pyrimidin-5-yl]-2,3-dihydroinden-1-one;6-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(2-phenylethynyl)pyrimidin-5-yl]-2,3-dihydroinden-1-one;4-[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]benzonitrile (CID 158287214) is 6-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-[2-(2-methyl-4-pyridinyl)ethynyl]pyrimidin-5-yl]-2,3-dihydroinden-1-one;6-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(2-phenylethynyl)pyrimidin-5-yl]-2,3-dihydroinden-1-one;4-[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]benzonitrile.

What is the SMILES notation for 6-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-[2-(2-methyl-4-pyridinyl)ethynyl]pyrimidin-5-yl]-2,3-dihydroinden-1-one;6-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(2-phenylethynyl)pyrimidin-5-yl]-2,3-dihydroinden-1-one;4-[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]benzonitrile?

The canonical SMILES for 6-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-[2-(2-methyl-4-pyridinyl)ethynyl]pyrimidin-5-yl]-2,3-dihydroinden-1-one;6-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(2-phenylethynyl)pyrimidin-5-yl]-2,3-dihydroinden-1-one;4-[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]benzonitrile is Cc1cc(C#Cc2ncc(-c3ccc4c(c3)C(=O)CC4)c([C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)Cc3cc(F)cc(F)c3)n2)ccn1.N#Cc1ccc(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#Cc2ccccc2)ncc1-c1ccc2c(c1)C(=O)CC2)Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F.

What is the InChIKey of 6-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-[2-(2-methyl-4-pyridinyl)ethynyl]pyrimidin-5-yl]-2,3-dihydroinden-1-one;6-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(2-phenylethynyl)pyrimidin-5-yl]-2,3-dihydroinden-1-one;4-[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]benzonitrile?

The InChIKey is GKXQCKMDGSRVHA-XBXUDUNWSA-N. The full InChI is InChI=1S/C42H27F7N4O2.C40H29F8N5O2.C40H28F8N4O2/c43-28-14-24(15-29(44)18-28)13-27(16-31(54)21-53-40-37(39(52-53)42(47,48)49)34-19-35(34)41(40,45)46)38-32(26-7-6-25-8-12-36(55)33(25)17-26)11-10-30(51-38)9-5-22-1-3-23(20-50)4-2-22;1-21-12-22(8-11-49-21)2-7-33-50-19-31(25-4-3-24-5-6-32(55)30(24)17-25)35(51-33)26(13-23-14-27(41)18-28(42)15-23)16-29(54)20-53-37-34(36(52-53)38(43)44)39(45,46)9-10-40(37,47)48;41-27-15-23(16-28(42)19-27)14-26(17-29(53)21-52-37-34(36(51-52)38(43)44)39(45,46)12-13-40(37,47)48)35-31(25-8-7-24-9-10-32(54)30(24)18-25)20-49-33(50-35)11-6-22-4-2-1-3-5-22/h1-4,6-7,10-11,14-15,17-18,27,34-35H,8,12-13,16,19,21H2;3-4,8,11-12,14-15,17-19,26,38H,5-6,9-10,13,16,20H2,1H3;1-5,7-8,15-16,18-20,26,38H,9-10,12-14,17,21H2/t27-,34+,35-;2*26-/m111/s1.

What are the key properties of 6-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-[2-(2-methyl-4-pyridinyl)ethynyl]pyrimidin-5-yl]-2,3-dihydroinden-1-one;6-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(2-phenylethynyl)pyrimidin-5-yl]-2,3-dihydroinden-1-one;4-[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]benzonitrile?

6-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-[2-(2-methyl-4-pyridinyl)ethynyl]pyrimidin-5-yl]-2,3-dihydroinden-1-one;6-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(2-phenylethynyl)pyrimidin-5-yl]-2,3-dihydroinden-1-one;4-[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]benzonitrile has a molecular weight of 2265.05 g/mol, XLogP of 26.64, 26 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-[2-(2-methyl-4-pyridinyl)ethynyl]pyrimidin-5-yl]-2,3-dihydroinden-1-one;6-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(2-phenylethynyl)pyrimidin-5-yl]-2,3-dihydroinden-1-one;4-[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]benzonitrile is sourced from PubChem (CID 158287214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).