(4R)-4-(3-chloro-5-methylsulfanylpyrazin-2-yl)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;N-[7-[5-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrazin-2-yl]-1-methylindazol-3-yl]methanesulfonamide;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C82H79BClF12N15O10S4 — CID 160957853

About (4R)-4-(3-chloro-5-methylsulfanylpyrazin-2-yl)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;N-[7-[5-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrazin-2-yl]-1-methylindazol-3-yl]methanesulfonamide;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

(4R)-4-(3-chloro-5-methylsulfanylpyrazin-2-yl)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;N-[7-[5-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrazin-2-yl]-1-methylindazol-3-yl]methanesulfonamide;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 160957853) has the molecular formula C82H79BClF12N15O10S4 and a molecular weight of 1837.14 g/mol. Its IUPAC name is (4R)-4-(3-chloro-5-methylsulfanylpyrazin-2-yl)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;N-[7-[5-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrazin-2-yl]-1-methylindazol-3-yl]methanesulfonamide;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

• Compound Name: (4R)-4-(3-chloro-5-methylsulfanylpyrazin-2-yl)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;N-[7-[5-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrazin-2-yl]-1-methylindazol-3-yl]methanesulfonamide;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• PubChem CID: 160957853
• Molecular Formula: C82H79BClF12N15O10S4
• Molecular Weight: 1837.14 g/mol
• Exact Mass: 1835.46
• IUPAC Name: (4R)-4-(3-chloro-5-methylsulfanylpyrazin-2-yl)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;N-[7-[5-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrazin-2-yl]-1-methylindazol-3-yl]methanesulfonamide;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• SMILES: CSc1cnc([C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)c(Cl)n1.Cn1nc(CS(C)(=O)=O)c2cccc(-c3nc(-c4cccc5c(NS(C)(=O)=O)nn(C)c45)cnc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(C)(=O)=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c21
• InChI: InChI=1S/C42H37F6N9O5S2.C24H19ClF6N4OS.C16H23BN2O4S/c1-55-37-26(32(51-55)19-63(3,59)60)8-5-9-27(37)35-34(49-17-31(50-35)25-7-6-10-28-38(25)56(2)53-41(28)54-64(4,61)62)21(11-20-12-22(43)15-23(44)13-20)14-24(58)18-57-39-33(36(52-57)40(45)46)29-16-30(29)42(39,47)48;1-37-17-8-32-19(22(25)33-17)11(2-10-3-12(26)6-13(27)4-10)5-14(36)9-35-21-18(20(34-35)23(28)29)15-7-16(15)24(21,30)31;1-15(2)16(3,4)23-17(22-15)12-9-7-8-11-13(10-24(6,20)21)18-19(5)14(11)12/h5-10,12-13,15,17,21,29-30,40H,11,14,16,18-19H2,1-4H3,(H,53,54);3-4,6,8,11,15-16,23H,2,5,7,9H2,1H3;7-9H,10H2,1-6H3/t21-,29+,30-;11-,15+,16-;/m11./s1
• InChIKey: SWPXZOTVERCEGH-PUNZJYMASA-N
• XLogP: 14.98
• TPSA: 307.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1837.14
LogP ≤ 5	14.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-chloro-5-methylsulfanylpyrazin-2-yl)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;N-[7-[5-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrazin-2-yl]-1-methylindazol-3-yl]methanesulfonamide;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The IUPAC name of (4R)-4-(3-chloro-5-methylsulfanylpyrazin-2-yl)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;N-[7-[5-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrazin-2-yl]-1-methylindazol-3-yl]methanesulfonamide;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 160957853) is (4R)-4-(3-chloro-5-methylsulfanylpyrazin-2-yl)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;N-[7-[5-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrazin-2-yl]-1-methylindazol-3-yl]methanesulfonamide;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

What is the SMILES notation for (4R)-4-(3-chloro-5-methylsulfanylpyrazin-2-yl)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;N-[7-[5-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrazin-2-yl]-1-methylindazol-3-yl]methanesulfonamide;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The canonical SMILES for (4R)-4-(3-chloro-5-methylsulfanylpyrazin-2-yl)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;N-[7-[5-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrazin-2-yl]-1-methylindazol-3-yl]methanesulfonamide;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is CSc1cnc([C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)c(Cl)n1.Cn1nc(CS(C)(=O)=O)c2cccc(-c3nc(-c4cccc5c(NS(C)(=O)=O)nn(C)c45)cnc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(C)(=O)=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c21.

What is the InChIKey of (4R)-4-(3-chloro-5-methylsulfanylpyrazin-2-yl)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;N-[7-[5-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrazin-2-yl]-1-methylindazol-3-yl]methanesulfonamide;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The InChIKey is SWPXZOTVERCEGH-PUNZJYMASA-N. The full InChI is InChI=1S/C42H37F6N9O5S2.C24H19ClF6N4OS.C16H23BN2O4S/c1-55-37-26(32(51-55)19-63(3,59)60)8-5-9-27(37)35-34(49-17-31(50-35)25-7-6-10-28-38(25)56(2)53-41(28)54-64(4,61)62)21(11-20-12-22(43)15-23(44)13-20)14-24(58)18-57-39-33(36(52-57)40(45)46)29-16-30(29)42(39,47)48;1-37-17-8-32-19(22(25)33-17)11(2-10-3-12(26)6-13(27)4-10)5-14(36)9-35-21-18(20(34-35)23(28)29)15-7-16(15)24(21,30)31;1-15(2)16(3,4)23-17(22-15)12-9-7-8-11-13(10-24(6,20)21)18-19(5)14(11)12/h5-10,12-13,15,17,21,29-30,40H,11,14,16,18-19H2,1-4H3,(H,53,54);3-4,6,8,11,15-16,23H,2,5,7,9H2,1H3;7-9H,10H2,1-6H3/t21-,29+,30-;11-,15+,16-;/m11./s1.

What are the key properties of (4R)-4-(3-chloro-5-methylsulfanylpyrazin-2-yl)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;N-[7-[5-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrazin-2-yl]-1-methylindazol-3-yl]methanesulfonamide;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

(4R)-4-(3-chloro-5-methylsulfanylpyrazin-2-yl)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;N-[7-[5-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrazin-2-yl]-1-methylindazol-3-yl]methanesulfonamide;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 1837.14 g/mol, XLogP of 14.98, 26 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(3-chloro-5-methylsulfanylpyrazin-2-yl)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;N-[7-[5-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrazin-2-yl]-1-methylindazol-3-yl]methanesulfonamide;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 160957853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).