2-[[(1R,5S)-4-(1-amino-2,2-difluoroethylidene)-2,2-difluoro-3-bicyclo[3.1.0]hexanylidene]amino]acetic acid;4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]boronic acid

C120H121B2BrCl4F19N15O19S3 — CID 158004322

About 2-[[(1R,5S)-4-(1-amino-2,2-difluoroethylidene)-2,2-difluoro-3-bicyclo[3.1.0]hexanylidene]amino]acetic acid;4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]boronic acid

2-[[(1R,5S)-4-(1-amino-2,2-difluoroethylidene)-2,2-difluoro-3-bicyclo[3.1.0]hexanylidene]amino]acetic acid;4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]boronic acid (PubChem CID 158004322) has the molecular formula C120H121B2BrCl4F19N15O19S3 and a molecular weight of 2777.88 g/mol. Its IUPAC name is 2-[[(1R,5S)-4-(1-amino-2,2-difluoroethylidene)-2,2-difluoro-3-bicyclo[3.1.0]hexanylidene]amino]acetic acid;4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]boronic acid.

Molecular Properties

• Compound Name: 2-[[(1R,5S)-4-(1-amino-2,2-difluoroethylidene)-2,2-difluoro-3-bicyclo[3.1.0]hexanylidene]amino]acetic acid;4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]boronic acid
• PubChem CID: 158004322
• Molecular Formula: C120H121B2BrCl4F19N15O19S3
• Molecular Weight: 2777.88 g/mol
• Exact Mass: 2773.59
• IUPAC Name: 2-[[(1R,5S)-4-(1-amino-2,2-difluoroethylidene)-2,2-difluoro-3-bicyclo[3.1.0]hexanylidene]amino]acetic acid;4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]boronic acid
• SMILES: CC(C)(O)C#Cc1ccc(Br)c([C@@H](CC(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)n1.Cn1nc(CS(=O)(=O)C(F)(F)F)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)OC(C)(C)C)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(=O)(=O)C(F)(F)F)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(=O)(=O)C(F)(F)F)c2c(Cl)ccc(B(O)O)c21.Cn1nc(N)c2c(Cl)ccc(B3OC(C)(C)C(C)(C)O3)c21.NC(=C1/C(=N/CC(=O)O)C(F)(F)[C@@H]2C[C@H]12)C(F)F
• InChI: InChI=1S/C34H33ClF5N3O5S.C28H24ClF5N4O3S.C24H26BrF2NO3.C14H19BClN3O2.C10H9BClF3N2O4S.C10H10F4N2O2/c1-32(2,3)48-28(44)16-20(13-19-14-21(36)17-22(37)15-19)30-24(8-7-23(41-30)11-12-33(4,5)45)25-9-10-26(35)29-27(42-43(6)31(25)29)18-49(46,47)34(38,39)40;1-27(2,39)9-8-18-4-5-19(25(36-18)22(35)12-15-10-16(30)13-17(31)11-15)20-6-7-21(29)24-23(37-38(3)26(20)24)14-42(40,41)28(32,33)34;1-23(2,3)31-21(29)13-16(10-15-11-17(26)14-18(27)12-15)22-20(25)7-6-19(28-22)8-9-24(4,5)30;1-13(2)14(3,4)21-15(20-13)8-6-7-9(16)10-11(8)19(5)18-12(10)17;1-17-9-5(11(18)19)2-3-6(12)8(9)7(16-17)4-22(20,21)10(13,14)15;11-9(12)7(15)6-3-1-4(3)10(13,14)8(6)16-2-5(17)18/h7-10,14-15,17,20,45H,13,16,18H2,1-6H3;4-7,10-11,13,22,39H,12,14,35H2,1-3H3;6-7,11-12,14,16,30H,10,13H2,1-5H3;6-7H,1-5H3,(H2,17,18);2-3,18-19H,4H2,1H3;3-4,9H,1-2,15H2,(H,17,18)/b;;;;;7-6?,16-8-/t20-;22-;16-;;;3-,4+/m101..0/s1
• InChIKey: RSSQYCUZRPXNBC-OFGVNTRSSA-N
• XLogP: 21.58
• TPSA: 512.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 26
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2777.88
LogP ≤ 5	21.58
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,5S)-4-(1-amino-2,2-difluoroethylidene)-2,2-difluoro-3-bicyclo[3.1.0]hexanylidene]amino]acetic acid;4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]boronic acid?

The IUPAC name of 2-[[(1R,5S)-4-(1-amino-2,2-difluoroethylidene)-2,2-difluoro-3-bicyclo[3.1.0]hexanylidene]amino]acetic acid;4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]boronic acid (CID 158004322) is 2-[[(1R,5S)-4-(1-amino-2,2-difluoroethylidene)-2,2-difluoro-3-bicyclo[3.1.0]hexanylidene]amino]acetic acid;4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]boronic acid.

What is the SMILES notation for 2-[[(1R,5S)-4-(1-amino-2,2-difluoroethylidene)-2,2-difluoro-3-bicyclo[3.1.0]hexanylidene]amino]acetic acid;4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]boronic acid?

The canonical SMILES for 2-[[(1R,5S)-4-(1-amino-2,2-difluoroethylidene)-2,2-difluoro-3-bicyclo[3.1.0]hexanylidene]amino]acetic acid;4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]boronic acid is CC(C)(O)C#Cc1ccc(Br)c([C@@H](CC(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)n1.Cn1nc(CS(=O)(=O)C(F)(F)F)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)OC(C)(C)C)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(=O)(=O)C(F)(F)F)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(=O)(=O)C(F)(F)F)c2c(Cl)ccc(B(O)O)c21.Cn1nc(N)c2c(Cl)ccc(B3OC(C)(C)C(C)(C)O3)c21.NC(=C1/C(=N/CC(=O)O)C(F)(F)[C@@H]2C[C@H]12)C(F)F.

What is the InChIKey of 2-[[(1R,5S)-4-(1-amino-2,2-difluoroethylidene)-2,2-difluoro-3-bicyclo[3.1.0]hexanylidene]amino]acetic acid;4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]boronic acid?

The InChIKey is RSSQYCUZRPXNBC-OFGVNTRSSA-N. The full InChI is InChI=1S/C34H33ClF5N3O5S.C28H24ClF5N4O3S.C24H26BrF2NO3.C14H19BClN3O2.C10H9BClF3N2O4S.C10H10F4N2O2/c1-32(2,3)48-28(44)16-20(13-19-14-21(36)17-22(37)15-19)30-24(8-7-23(41-30)11-12-33(4,5)45)25-9-10-26(35)29-27(42-43(6)31(25)29)18-49(46,47)34(38,39)40;1-27(2,39)9-8-18-4-5-19(25(36-18)22(35)12-15-10-16(30)13-17(31)11-15)20-6-7-21(29)24-23(37-38(3)26(20)24)14-42(40,41)28(32,33)34;1-23(2,3)31-21(29)13-16(10-15-11-17(26)14-18(27)12-15)22-20(25)7-6-19(28-22)8-9-24(4,5)30;1-13(2)14(3,4)21-15(20-13)8-6-7-9(16)10-11(8)19(5)18-12(10)17;1-17-9-5(11(18)19)2-3-6(12)8(9)7(16-17)4-22(20,21)10(13,14)15;11-9(12)7(15)6-3-1-4(3)10(13,14)8(6)16-2-5(17)18/h7-10,14-15,17,20,45H,13,16,18H2,1-6H3;4-7,10-11,13,22,39H,12,14,35H2,1-3H3;6-7,11-12,14,16,30H,10,13H2,1-5H3;6-7H,1-5H3,(H2,17,18);2-3,18-19H,4H2,1H3;3-4,9H,1-2,15H2,(H,17,18)/b;;;;;7-6?,16-8-/t20-;22-;16-;;;3-,4+/m101..0/s1.

What are the key properties of 2-[[(1R,5S)-4-(1-amino-2,2-difluoroethylidene)-2,2-difluoro-3-bicyclo[3.1.0]hexanylidene]amino]acetic acid;4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]boronic acid?

2-[[(1R,5S)-4-(1-amino-2,2-difluoroethylidene)-2,2-difluoro-3-bicyclo[3.1.0]hexanylidene]amino]acetic acid;4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]boronic acid has a molecular weight of 2777.88 g/mol, XLogP of 21.58, 26 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,5S)-4-(1-amino-2,2-difluoroethylidene)-2,2-difluoro-3-bicyclo[3.1.0]hexanylidene]amino]acetic acid;4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;4-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine;[4-chloro-1-methyl-3-(trifluoromethylsulfonylmethyl)indazol-7-yl]boronic acid is sourced from PubChem (CID 158004322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).