4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;4-[5-bromo-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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;4-chloro-1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid

C141H137BBrCl4F16N17O17S4 — CID 159260622

IUPAC4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;4-[5-bromo-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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;4-chloro-1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
SMILESC[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)O)ccc1-c1ccc(Cl)c2c(CS(C)(=O)=O)nn(C)c12.C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)O)ccc1Br.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[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)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(B3OC(C)(C)C(C)(C)O3)c21.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C39H34ClF6N5O4S.C29H28ClF2N3O3S.C28H27ClF2N4O3S.C19H18BrF2NO.C16H22BClN2O4S.C10H8F4N2O2/c1-38(2,53)10-9-23-5-6-25(26-7-8-29(40)32-30(18-56(4,54)55)48-50(3)35(26)32)33(47-23)20(11-19-12-21(41)15-22(42)13-19)14-24(52)17-51-36-31(34(49-51)37(43)44)27-16-28(27)39(36,45)46;1-17(12-18-13-19(31)15-20(32)14-18)27-22(7-6-21(33-27)10-11-29(2,3)36)23-8-9-24(30)26-25(16-39(5,37)38)34-35(4)28(23)26;1-28(2,36)10-9-19-5-6-20(26(33-19)23(32)13-16-11-17(30)14-18(31)12-16)21-7-8-22(29)25-24(15-39(4,37)38)34-35(3)27(21)25;1-12(8-13-9-14(21)11-15(22)10-13)18-17(20)5-4-16(23-18)6-7-19(2,3)24;1-15(2)16(3,4)24-17(23-15)10-7-8-11(18)13-12(9-25(6,21)22)19-20(5)14(10)13;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18/h5-8,12-13,15,20,27-28,37,53H,11,14,16-18H2,1-4H3;6-9,13-15,17,36H,12,16H2,1-5H3;5-8,11-12,14,23,36H,13,15,32H2,1-4H3;4-5,9-12,24H,8H2,1-3H3;7-8H,9H2,1-6H3;3-4,9H,1-2H2,(H,17,18)/t20-,27+,28-;17-;23-;12-;;3-,4+/m1000.0/s1
InChIKeyKWLPDQIBFFSLBW-CVDHCFNFSA-N
MW3006.51 g/mol
LogP26.39
Rot. Bonds32

About 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;4-[5-bromo-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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;4-chloro-1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-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-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;4-[5-bromo-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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;4-chloro-1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid (PubChem CID 159260622) has the molecular formula C141H137BBrCl4F16N17O17S4 and a molecular weight of 3006.51 g/mol. Its IUPAC name is 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;4-[5-bromo-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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;4-chloro-1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid.

Molecular Properties

Compound Name4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;4-[5-bromo-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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;4-chloro-1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
PubChem CID159260622
Molecular FormulaC141H137BBrCl4F16N17O17S4
Molecular Weight3006.51 g/mol
Exact Mass3001.70
IUPAC Name4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;4-[5-bromo-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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;4-chloro-1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
SMILESC[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)O)ccc1-c1ccc(Cl)c2c(CS(C)(=O)=O)nn(C)c12.C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)O)ccc1Br.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[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)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(B3OC(C)(C)C(C)(C)O3)c21.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C39H34ClF6N5O4S.C29H28ClF2N3O3S.C28H27ClF2N4O3S.C19H18BrF2NO.C16H22BClN2O4S.C10H8F4N2O2/c1-38(2,53)10-9-23-5-6-25(26-7-8-29(40)32-30(18-56(4,54)55)48-50(3)35(26)32)33(47-23)20(11-19-12-21(41)15-22(42)13-19)14-24(52)17-51-36-31(34(49-51)37(43)44)27-16-28(27)39(36,45)46;1-17(12-18-13-19(31)15-20(32)14-18)27-22(7-6-21(33-27)10-11-29(2,3)36)23-8-9-24(30)26-25(16-39(5,37)38)34-35(4)28(23)26;1-28(2,36)10-9-19-5-6-20(26(33-19)23(32)13-16-11-17(30)14-18(31)12-16)21-7-8-22(29)25-24(15-39(4,37)38)34-35(3)27(21)25;1-12(8-13-9-14(21)11-15(22)10-13)18-17(20)5-4-16(23-18)6-7-19(2,3)24;1-15(2)16(3,4)24-17(23-15)10-7-8-11(18)13-12(9-25(6,21)22)19-20(5)14(10)13;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18/h5-8,12-13,15,20,27-28,37,53H,11,14,16-18H2,1-4H3;6-9,13-15,17,36H,12,16H2,1-5H3;5-8,11-12,14,23,36H,13,15,32H2,1-4H3;4-5,9-12,24H,8H2,1-3H3;7-8H,9H2,1-6H3;3-4,9H,1-2H2,(H,17,18)/t20-,27+,28-;17-;23-;12-;;3-,4+/m1000.0/s1
InChIKeyKWLPDQIBFFSLBW-CVDHCFNFSA-N
XLogP26.39
TPSA474.81 Ų
H-Bond Donors6
H-Bond Acceptors33
Rotatable Bonds32
Heavy Atoms201
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003006.51
LogP ≤ 526.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;4-[5-bromo-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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;4-chloro-1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;4-[5-bromo-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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;4-chloro-1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-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-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;4-[5-bromo-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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;4-chloro-1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid (CID 159260622) is 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;4-[5-bromo-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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;4-chloro-1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-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-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;4-[5-bromo-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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;4-chloro-1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-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-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;4-[5-bromo-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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;4-chloro-1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid is C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)O)ccc1-c1ccc(Cl)c2c(CS(C)(=O)=O)nn(C)c12.C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)O)ccc1Br.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[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)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(B3OC(C)(C)C(C)(C)O3)c21.O=C(O)Cn1nc(C(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-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;4-[5-bromo-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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;4-chloro-1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?
The InChIKey is KWLPDQIBFFSLBW-CVDHCFNFSA-N. The full InChI is InChI=1S/C39H34ClF6N5O4S.C29H28ClF2N3O3S.C28H27ClF2N4O3S.C19H18BrF2NO.C16H22BClN2O4S.C10H8F4N2O2/c1-38(2,53)10-9-23-5-6-25(26-7-8-29(40)32-30(18-56(4,54)55)48-50(3)35(26)32)33(47-23)20(11-19-12-21(41)15-22(42)13-19)14-24(52)17-51-36-31(34(49-51)37(43)44)27-16-28(27)39(36,45)46;1-17(12-18-13-19(31)15-20(32)14-18)27-22(7-6-21(33-27)10-11-29(2,3)36)23-8-9-24(30)26-25(16-39(5,37)38)34-35(4)28(23)26;1-28(2,36)10-9-19-5-6-20(26(33-19)23(32)13-16-11-17(30)14-18(31)12-16)21-7-8-22(29)25-24(15-39(4,37)38)34-35(3)27(21)25;1-12(8-13-9-14(21)11-15(22)10-13)18-17(20)5-4-16(23-18)6-7-19(2,3)24;1-15(2)16(3,4)24-17(23-15)10-7-8-11(18)13-12(9-25(6,21)22)19-20(5)14(10)13;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18/h5-8,12-13,15,20,27-28,37,53H,11,14,16-18H2,1-4H3;6-9,13-15,17,36H,12,16H2,1-5H3;5-8,11-12,14,23,36H,13,15,32H2,1-4H3;4-5,9-12,24H,8H2,1-3H3;7-8H,9H2,1-6H3;3-4,9H,1-2H2,(H,17,18)/t20-,27+,28-;17-;23-;12-;;3-,4+/m1000.0/s1.
What are the key properties of 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;4-[5-bromo-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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;4-chloro-1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-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-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;4-[5-bromo-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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;4-chloro-1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid has a molecular weight of 3006.51 g/mol, XLogP of 26.39, 32 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;4-[5-bromo-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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;4-chloro-1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid is sourced from PubChem (CID 159260622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).