(4R)-4-[6-chloro-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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)-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-(1-methylpyrazol-4-yl)-2-pyridinyl]pentan-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C82H76BClF14N14O8S2 — CID 159137710

About (4R)-4-[6-chloro-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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)-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-(1-methylpyrazol-4-yl)-2-pyridinyl]pentan-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

(4R)-4-[6-chloro-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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)-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-(1-methylpyrazol-4-yl)-2-pyridinyl]pentan-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 159137710) has the molecular formula C82H76BClF14N14O8S2 and a molecular weight of 1761.97 g/mol. Its IUPAC name is (4R)-4-[6-chloro-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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)-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-(1-methylpyrazol-4-yl)-2-pyridinyl]pentan-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: (4R)-4-[6-chloro-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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)-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-(1-methylpyrazol-4-yl)-2-pyridinyl]pentan-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 159137710
• Molecular Formula: C82H76BClF14N14O8S2
• Molecular Weight: 1761.97 g/mol
• Exact Mass: 1760.50
• IUPAC Name: (4R)-4-[6-chloro-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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)-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-(1-methylpyrazol-4-yl)-2-pyridinyl]pentan-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: Cn1cc(-c2ccc(-c3cccc4c(CS(C)(=O)=O)nn(C)c34)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)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Cn1nc(CS(C)(=O)=O)c2cccc(-c3ccc(Cl)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
• InChI: InChI=1S/C38H32F7N7O3S.C34H27ClF7N5O3S.C10H17BN2O2/c1-50-16-21(15-46-50)30-8-7-25(26-5-4-6-27-31(18-56(3,54)55)48-51(2)34(26)27)33(47-30)20(9-19-10-22(39)13-23(40)11-19)12-24(53)17-52-36-32(35(49-52)38(43,44)45)28-14-29(28)37(36,41)42;1-46-30-22(4-3-5-23(30)26(44-46)15-51(2,49)50)21-6-7-27(35)43-29(21)17(8-16-9-18(36)12-19(37)10-16)11-20(48)14-47-32-28(31(45-47)34(40,41)42)24-13-25(24)33(32,38)39;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h4-8,10-11,13,15-16,20,28-29H,9,12,14,17-18H2,1-3H3;3-7,9-10,12,17,24-25H,8,11,13-15H2,1-2H3;6-7H,1-5H3/t20-,28+,29-;17-,24+,25-;/m11./s1
• InChIKey: KHSBFNIUFRDRQX-PYKIOAFBSA-N
• XLogP: 15.51
• TPSA: 253.58 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1761.97
LogP ≤ 5	15.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[6-chloro-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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)-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-(1-methylpyrazol-4-yl)-2-pyridinyl]pentan-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of (4R)-4-[6-chloro-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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)-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-(1-methylpyrazol-4-yl)-2-pyridinyl]pentan-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 159137710) is (4R)-4-[6-chloro-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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)-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-(1-methylpyrazol-4-yl)-2-pyridinyl]pentan-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for (4R)-4-[6-chloro-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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)-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-(1-methylpyrazol-4-yl)-2-pyridinyl]pentan-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for (4R)-4-[6-chloro-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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)-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-(1-methylpyrazol-4-yl)-2-pyridinyl]pentan-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cn1cc(-c2ccc(-c3cccc4c(CS(C)(=O)=O)nn(C)c34)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)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Cn1nc(CS(C)(=O)=O)c2cccc(-c3ccc(Cl)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.

What is the InChIKey of (4R)-4-[6-chloro-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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)-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-(1-methylpyrazol-4-yl)-2-pyridinyl]pentan-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is KHSBFNIUFRDRQX-PYKIOAFBSA-N. The full InChI is InChI=1S/C38H32F7N7O3S.C34H27ClF7N5O3S.C10H17BN2O2/c1-50-16-21(15-46-50)30-8-7-25(26-5-4-6-27-31(18-56(3,54)55)48-51(2)34(26)27)33(47-30)20(9-19-10-22(39)13-23(40)11-19)12-24(53)17-52-36-32(35(49-52)38(43,44)45)28-14-29(28)37(36,41)42;1-46-30-22(4-3-5-23(30)26(44-46)15-51(2,49)50)21-6-7-27(35)43-29(21)17(8-16-9-18(36)12-19(37)10-16)11-20(48)14-47-32-28(31(45-47)34(40,41)42)24-13-25(24)33(32,38)39;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h4-8,10-11,13,15-16,20,28-29H,9,12,14,17-18H2,1-3H3;3-7,9-10,12,17,24-25H,8,11,13-15H2,1-2H3;6-7H,1-5H3/t20-,28+,29-;17-,24+,25-;/m11./s1.

What are the key properties of (4R)-4-[6-chloro-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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)-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-(1-methylpyrazol-4-yl)-2-pyridinyl]pentan-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

(4R)-4-[6-chloro-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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)-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-(1-methylpyrazol-4-yl)-2-pyridinyl]pentan-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1761.97 g/mol, XLogP of 15.51, 22 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[6-chloro-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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)-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-(1-methylpyrazol-4-yl)-2-pyridinyl]pentan-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 159137710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).