4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-amino-1,4-dimethylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-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;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid

C107H112BBrCl2F11N15O11 — CID 161052270

About 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-amino-1,4-dimethylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-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;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid

4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-amino-1,4-dimethylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-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;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid (PubChem CID 161052270) has the molecular formula C107H112BBrCl2F11N15O11 and a molecular weight of 2154.77 g/mol. Its IUPAC name is 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-amino-1,4-dimethylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-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;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid.

Molecular Properties

• Compound Name: 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-amino-1,4-dimethylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-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;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
• PubChem CID: 161052270
• Molecular Formula: C107H112BBrCl2F11N15O11
• Molecular Weight: 2154.77 g/mol
• Exact Mass: 2151.71
• IUPAC Name: 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-amino-1,4-dimethylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-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;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
• SMILES: CC(C)(O)C#Cc1ccc(Br)c([C@@H](CC(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)n1.Cc1ccc(-c2ccc(C#CC(C)(C)O)nc2[C@@H](N)Cc2cc(F)cc(F)c2)c2c1c(N)nn2C.Cn1nc(N)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(N)c2c(Cl)ccc(B3OC(C)(C)C(C)(C)O3)c21.O=C(O)Cn1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21
• InChI: InChI=1S/C32H33ClF2N4O3.C27H27F2N5O.C24H26BrF2NO3.C14H19BClN3O2.C10H7F5N2O2/c1-31(2,3)42-26(40)16-19(13-18-14-20(34)17-21(35)15-18)28-23(8-7-22(37-28)11-12-32(4,5)41)24-9-10-25(33)27-29(24)39(6)38-30(27)36;1-15-5-7-21(25-23(15)26(31)33-34(25)4)20-8-6-19(9-10-27(2,3)35)32-24(20)22(30)13-16-11-17(28)14-18(29)12-16;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;11-9(12)4-1-3(4)6-7(10(13,14)15)16-17(8(6)9)2-5(18)19/h7-10,14-15,17,19,41H,13,16H2,1-6H3,(H2,36,38);5-8,11-12,14,22,35H,13,30H2,1-4H3,(H2,31,33);6-7,11-12,14,16,30H,10,13H2,1-5H3;6-7H,1-5H3,(H2,17,18);3-4H,1-2H2,(H,18,19)/t19-;22-;16-;;3-,4+/m101.0/s1
• InChIKey: UCHGXXKBSMDQCF-BJGAOSTLSA-N
• XLogP: 20.10
• TPSA: 383.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2154.77
LogP ≤ 5	20.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-amino-1,4-dimethylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-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;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?

The IUPAC name of 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-amino-1,4-dimethylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-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;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid (CID 161052270) is 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-amino-1,4-dimethylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-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;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid.

What is the SMILES notation for 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-amino-1,4-dimethylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-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;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?

The canonical SMILES for 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-amino-1,4-dimethylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-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;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid is CC(C)(O)C#Cc1ccc(Br)c([C@@H](CC(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)n1.Cc1ccc(-c2ccc(C#CC(C)(C)O)nc2[C@@H](N)Cc2cc(F)cc(F)c2)c2c1c(N)nn2C.Cn1nc(N)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(N)c2c(Cl)ccc(B3OC(C)(C)C(C)(C)O3)c21.O=C(O)Cn1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21.

What is the InChIKey of 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-amino-1,4-dimethylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-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;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?

The InChIKey is UCHGXXKBSMDQCF-BJGAOSTLSA-N. The full InChI is InChI=1S/C32H33ClF2N4O3.C27H27F2N5O.C24H26BrF2NO3.C14H19BClN3O2.C10H7F5N2O2/c1-31(2,3)42-26(40)16-19(13-18-14-20(34)17-21(35)15-18)28-23(8-7-22(37-28)11-12-32(4,5)41)24-9-10-25(33)27-29(24)39(6)38-30(27)36;1-15-5-7-21(25-23(15)26(31)33-34(25)4)20-8-6-19(9-10-27(2,3)35)32-24(20)22(30)13-16-11-17(28)14-18(29)12-16;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;11-9(12)4-1-3(4)6-7(10(13,14)15)16-17(8(6)9)2-5(18)19/h7-10,14-15,17,19,41H,13,16H2,1-6H3,(H2,36,38);5-8,11-12,14,22,35H,13,30H2,1-4H3,(H2,31,33);6-7,11-12,14,16,30H,10,13H2,1-5H3;6-7H,1-5H3,(H2,17,18);3-4H,1-2H2,(H,18,19)/t19-;22-;16-;;3-,4+/m101.0/s1.

What are the key properties of 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-amino-1,4-dimethylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-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;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?

4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-amino-1,4-dimethylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-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;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid has a molecular weight of 2154.77 g/mol, XLogP of 20.10, 18 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-amino-1,4-dimethylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-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;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid is sourced from PubChem (CID 161052270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).