(4R)-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]-4-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(oxan-4-yl)ethynyl]-2-pyridinyl]pentan-2-one;(1S)-2-(3,5-difluorophenyl)-1-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(oxan-4-yl)ethynyl]-2-pyridinyl]ethanamine;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate

C85H76F14N12O11S2 — CID 159639899

About (4R)-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]-4-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(oxan-4-yl)ethynyl]-2-pyridinyl]pentan-2-one;(1S)-2-(3,5-difluorophenyl)-1-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(oxan-4-yl)ethynyl]-2-pyridinyl]ethanamine;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate

(4R)-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]-4-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(oxan-4-yl)ethynyl]-2-pyridinyl]pentan-2-one;(1S)-2-(3,5-difluorophenyl)-1-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(oxan-4-yl)ethynyl]-2-pyridinyl]ethanamine;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate (PubChem CID 159639899) has the molecular formula C85H76F14N12O11S2 and a molecular weight of 1771.72 g/mol. Its IUPAC name is (4R)-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]-4-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(oxan-4-yl)ethynyl]-2-pyridinyl]pentan-2-one;(1S)-2-(3,5-difluorophenyl)-1-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(oxan-4-yl)ethynyl]-2-pyridinyl]ethanamine;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate.

Molecular Properties

• Compound Name: (4R)-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]-4-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(oxan-4-yl)ethynyl]-2-pyridinyl]pentan-2-one;(1S)-2-(3,5-difluorophenyl)-1-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(oxan-4-yl)ethynyl]-2-pyridinyl]ethanamine;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate
• PubChem CID: 159639899
• Molecular Formula: C85H76F14N12O11S2
• Molecular Weight: 1771.72 g/mol
• Exact Mass: 1770.50
• IUPAC Name: (4R)-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]-4-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(oxan-4-yl)ethynyl]-2-pyridinyl]pentan-2-one;(1S)-2-(3,5-difluorophenyl)-1-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(oxan-4-yl)ethynyl]-2-pyridinyl]ethanamine;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate
• SMILES: Cn1nc(CS(C)(=O)=O)c2cccc(-c3ccc(C#CC4CCOCC4)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(C)(=O)=O)c2cccc(-c3ccc(C#CC4CCOCC4)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21.O=C(Cn1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21)ON1C(=O)CCC1=O
• InChI: InChI=1S/C41H36F7N5O4S.C30H30F2N4O3S.C14H10F5N3O4/c1-52-37-30(4-3-5-31(37)34(50-52)21-58(2,55)56)29-9-8-27(7-6-22-10-12-57-13-11-22)49-36(29)24(14-23-15-25(42)18-26(43)16-23)17-28(54)20-53-39-35(38(51-53)41(46,47)48)32-19-33(32)40(39,44)45;1-36-30-25(4-3-5-26(30)28(35-36)18-40(2,37)38)24-9-8-23(7-6-19-10-12-39-13-11-19)34-29(24)27(33)16-20-14-21(31)17-22(32)15-20;15-13(16)6-3-5(6)10-11(14(17,18)19)20-21(12(10)13)4-9(25)26-22-7(23)1-2-8(22)24/h3-5,8-9,15-16,18,22,24,32-33H,10-14,17,19-21H2,1-2H3;3-5,8-9,14-15,17,19,27H,10-13,16,18,33H2,1-2H3;5-6H,1-4H2/t24-,32+,33-;27-;5-,6+/m100/s1
• InChIKey: MQFIOSAGXWWLDW-XHDWVGPLSA-N
• XLogP: 13.84
• TPSA: 290.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1771.72
LogP ≤ 5	13.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-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]-4-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(oxan-4-yl)ethynyl]-2-pyridinyl]pentan-2-one;(1S)-2-(3,5-difluorophenyl)-1-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(oxan-4-yl)ethynyl]-2-pyridinyl]ethanamine;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate?

The IUPAC name of (4R)-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]-4-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(oxan-4-yl)ethynyl]-2-pyridinyl]pentan-2-one;(1S)-2-(3,5-difluorophenyl)-1-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(oxan-4-yl)ethynyl]-2-pyridinyl]ethanamine;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate (CID 159639899) is (4R)-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]-4-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(oxan-4-yl)ethynyl]-2-pyridinyl]pentan-2-one;(1S)-2-(3,5-difluorophenyl)-1-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(oxan-4-yl)ethynyl]-2-pyridinyl]ethanamine;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate.

What is the SMILES notation for (4R)-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]-4-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(oxan-4-yl)ethynyl]-2-pyridinyl]pentan-2-one;(1S)-2-(3,5-difluorophenyl)-1-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(oxan-4-yl)ethynyl]-2-pyridinyl]ethanamine;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate?

The canonical SMILES for (4R)-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]-4-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(oxan-4-yl)ethynyl]-2-pyridinyl]pentan-2-one;(1S)-2-(3,5-difluorophenyl)-1-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(oxan-4-yl)ethynyl]-2-pyridinyl]ethanamine;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate is Cn1nc(CS(C)(=O)=O)c2cccc(-c3ccc(C#CC4CCOCC4)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(C)(=O)=O)c2cccc(-c3ccc(C#CC4CCOCC4)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21.O=C(Cn1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21)ON1C(=O)CCC1=O.

What is the InChIKey of (4R)-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]-4-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(oxan-4-yl)ethynyl]-2-pyridinyl]pentan-2-one;(1S)-2-(3,5-difluorophenyl)-1-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(oxan-4-yl)ethynyl]-2-pyridinyl]ethanamine;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate?

The InChIKey is MQFIOSAGXWWLDW-XHDWVGPLSA-N. The full InChI is InChI=1S/C41H36F7N5O4S.C30H30F2N4O3S.C14H10F5N3O4/c1-52-37-30(4-3-5-31(37)34(50-52)21-58(2,55)56)29-9-8-27(7-6-22-10-12-57-13-11-22)49-36(29)24(14-23-15-25(42)18-26(43)16-23)17-28(54)20-53-39-35(38(51-53)41(46,47)48)32-19-33(32)40(39,44)45;1-36-30-25(4-3-5-26(30)28(35-36)18-40(2,37)38)24-9-8-23(7-6-19-10-12-39-13-11-19)34-29(24)27(33)16-20-14-21(31)17-22(32)15-20;15-13(16)6-3-5(6)10-11(14(17,18)19)20-21(12(10)13)4-9(25)26-22-7(23)1-2-8(22)24/h3-5,8-9,15-16,18,22,24,32-33H,10-14,17,19-21H2,1-2H3;3-5,8-9,14-15,17,19,27H,10-13,16,18,33H2,1-2H3;5-6H,1-4H2/t24-,32+,33-;27-;5-,6+/m100/s1.

What are the key properties of (4R)-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]-4-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(oxan-4-yl)ethynyl]-2-pyridinyl]pentan-2-one;(1S)-2-(3,5-difluorophenyl)-1-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(oxan-4-yl)ethynyl]-2-pyridinyl]ethanamine;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate?

(4R)-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]-4-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(oxan-4-yl)ethynyl]-2-pyridinyl]pentan-2-one;(1S)-2-(3,5-difluorophenyl)-1-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(oxan-4-yl)ethynyl]-2-pyridinyl]ethanamine;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate has a molecular weight of 1771.72 g/mol, XLogP of 13.84, 19 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-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]-4-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(oxan-4-yl)ethynyl]-2-pyridinyl]pentan-2-one;(1S)-2-(3,5-difluorophenyl)-1-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-(oxan-4-yl)ethynyl]-2-pyridinyl]ethanamine;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate is sourced from PubChem (CID 159639899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).