(4R)-4-(5-amino-3-bromo-6-isocyano-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)-4-[5-amino-6-isocyano-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;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C76H68BBrF14N14O8S2 — CID 158837866

About (4R)-4-(5-amino-3-bromo-6-isocyano-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)-4-[5-amino-6-isocyano-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;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

(4R)-4-(5-amino-3-bromo-6-isocyano-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)-4-[5-amino-6-isocyano-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;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 158837866) has the molecular formula C76H68BBrF14N14O8S2 and a molecular weight of 1726.29 g/mol. Its IUPAC name is (4R)-4-(5-amino-3-bromo-6-isocyano-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)-4-[5-amino-6-isocyano-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;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

• Compound Name: (4R)-4-(5-amino-3-bromo-6-isocyano-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)-4-[5-amino-6-isocyano-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;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• PubChem CID: 158837866
• Molecular Formula: C76H68BBrF14N14O8S2
• Molecular Weight: 1726.29 g/mol
• Exact Mass: 1724.38
• IUPAC Name: (4R)-4-(5-amino-3-bromo-6-isocyano-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)-4-[5-amino-6-isocyano-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;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• SMILES: Cn1nc(CS(C)(=O)=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c21.[C-]#[N+]c1nc([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)c(-c2cccc3c(CS(C)(=O)=O)nn(C)c23)cc1N.[C-]#[N+]c1nc([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)c(Br)cc1N
• InChI: InChI=1S/C35H28F7N7O3S.C25H17BrF7N5O.C16H23BN2O4S/c1-44-33-26(43)13-23(21-5-4-6-22-27(15-53(3,51)52)46-48(2)30(21)22)29(45-33)17(7-16-8-18(36)11-19(37)9-16)10-20(50)14-49-32-28(31(47-49)35(40,41)42)24-12-25(24)34(32,38)39;1-35-23-18(34)8-17(26)20(36-23)11(2-10-3-12(27)6-13(28)4-10)5-14(39)9-38-22-19(21(37-38)25(31,32)33)15-7-16(15)24(22,29)30;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/h4-6,8-9,11,13,17,24-25H,7,10,12,14-15,43H2,2-3H3;3-4,6,8,11,15-16H,2,5,7,9,34H2;7-9H,10H2,1-6H3/t17-,24+,25-;11-,15+,16-;/m11./s1
• InChIKey: IXWBTHIYMUNVRG-GUVWYBIUSA-N
• XLogP: 15.08
• TPSA: 278.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1726.29
LogP ≤ 5	15.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(5-amino-3-bromo-6-isocyano-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)-4-[5-amino-6-isocyano-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;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The IUPAC name of (4R)-4-(5-amino-3-bromo-6-isocyano-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)-4-[5-amino-6-isocyano-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;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 158837866) is (4R)-4-(5-amino-3-bromo-6-isocyano-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)-4-[5-amino-6-isocyano-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;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-(5-amino-3-bromo-6-isocyano-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)-4-[5-amino-6-isocyano-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;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The canonical SMILES for (4R)-4-(5-amino-3-bromo-6-isocyano-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)-4-[5-amino-6-isocyano-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;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is Cn1nc(CS(C)(=O)=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c21.[C-]#[N+]c1nc([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)c(-c2cccc3c(CS(C)(=O)=O)nn(C)c23)cc1N.[C-]#[N+]c1nc([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)c(Br)cc1N.

What is the InChIKey of (4R)-4-(5-amino-3-bromo-6-isocyano-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)-4-[5-amino-6-isocyano-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;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The InChIKey is IXWBTHIYMUNVRG-GUVWYBIUSA-N. The full InChI is InChI=1S/C35H28F7N7O3S.C25H17BrF7N5O.C16H23BN2O4S/c1-44-33-26(43)13-23(21-5-4-6-22-27(15-53(3,51)52)46-48(2)30(21)22)29(45-33)17(7-16-8-18(36)11-19(37)9-16)10-20(50)14-49-32-28(31(47-49)35(40,41)42)24-12-25(24)34(32,38)39;1-35-23-18(34)8-17(26)20(36-23)11(2-10-3-12(27)6-13(28)4-10)5-14(39)9-38-22-19(21(37-38)25(31,32)33)15-7-16(15)24(22,29)30;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/h4-6,8-9,11,13,17,24-25H,7,10,12,14-15,43H2,2-3H3;3-4,6,8,11,15-16H,2,5,7,9,34H2;7-9H,10H2,1-6H3/t17-,24+,25-;11-,15+,16-;/m11./s1.

What are the key properties of (4R)-4-(5-amino-3-bromo-6-isocyano-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)-4-[5-amino-6-isocyano-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;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

(4R)-4-(5-amino-3-bromo-6-isocyano-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)-4-[5-amino-6-isocyano-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;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 1726.29 g/mol, XLogP of 15.08, 20 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(5-amino-3-bromo-6-isocyano-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)-4-[5-amino-6-isocyano-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;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 158837866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).