(4R)-4-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-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;7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-amine;1-amino-3-hydroxy-3-methylbutan-2-one;(4R)-4-[3-(4-chloro-3-isothiocyanato-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-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;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;oxolane

C133H123Cl3F21N21O15S4 — CID 158007735

IUPAC(4R)-4-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-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;7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-amine;1-amino-3-hydroxy-3-methylbutan-2-one;(4R)-4-[3-(4-chloro-3-isothiocyanato-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-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;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;oxolane
SMILESC1CCOC1.CC(C)(O)C(=O)CN.Cn1nc(N)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)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.Cn1nc(N)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21.Cn1nc(N=C=S)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)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.O=C(Cn1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21)ON1C(=O)CCC1=O
InChIInChI=1S/C41H32ClF7N6O3S2.C40H34ClF7N6O3S.C29H28ClF2N5O2S.C14H10F5N3O4.C5H11NO2.C4H8O/c1-39(2,60(57,58)26-5-6-26)11-10-24-4-7-27(28-8-9-31(42)33-35(28)54(3)53-38(33)50-19-59)34(51-24)21(12-20-13-22(43)16-23(44)14-20)15-25(56)18-55-37-32(36(52-55)41(47,48)49)29-17-30(29)40(37,45)46;1-38(2,58(56,57)25-5-6-25)11-10-23-4-7-26(27-8-9-30(41)32-34(27)53(3)52-37(32)49)33(50-23)20(12-19-13-21(42)16-22(43)14-19)15-24(55)18-54-36-31(35(51-54)40(46,47)48)28-17-29(28)39(36,44)45;1-29(2,40(38,39)20-5-6-20)11-10-19-4-7-21(22-8-9-23(30)25-27(22)37(3)36-28(25)34)26(35-19)24(33)14-16-12-17(31)15-18(32)13-16;15-13(16)6-3-5(6)10-11(14(17,18)19)20-21(12(10)13)4-9(25)26-22-7(23)1-2-8(22)24;1-5(2,8)4(7)3-6;1-2-4-5-3-1/h4,7-9,13-14,16,21,26,29-30H,5-6,12,15,17-18H2,1-3H3;4,7-9,13-14,16,20,25,28-29H,5-6,12,15,17-18H2,1-3H3,(H2,49,52);4,7-9,12-13,15,20,24H,5-6,14,33H2,1-3H3,(H2,34,36);5-6H,1-4H2;8H,3,6H2,1-2H3;1-4H2/t21-,29+,30-;20-,28+,29-;24-;5-,6+;;/m1100../s1
InChIKeyFEMOYENYILTKGB-CZJUVGGNSA-N
MW2889.16 g/mol
LogP24.58
Rot. Bonds32

About (4R)-4-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-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;7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-amine;1-amino-3-hydroxy-3-methylbutan-2-one;(4R)-4-[3-(4-chloro-3-isothiocyanato-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-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;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;oxolane

(4R)-4-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-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;7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-amine;1-amino-3-hydroxy-3-methylbutan-2-one;(4R)-4-[3-(4-chloro-3-isothiocyanato-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-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;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;oxolane (PubChem CID 158007735) has the molecular formula C133H123Cl3F21N21O15S4 and a molecular weight of 2889.16 g/mol. Its IUPAC name is (4R)-4-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-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;7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-amine;1-amino-3-hydroxy-3-methylbutan-2-one;(4R)-4-[3-(4-chloro-3-isothiocyanato-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-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;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;oxolane.

Molecular Properties

Compound Name(4R)-4-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-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;7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-amine;1-amino-3-hydroxy-3-methylbutan-2-one;(4R)-4-[3-(4-chloro-3-isothiocyanato-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-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;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;oxolane
PubChem CID158007735
Molecular FormulaC133H123Cl3F21N21O15S4
Molecular Weight2889.16 g/mol
Exact Mass2885.71
IUPAC Name(4R)-4-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-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;7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-amine;1-amino-3-hydroxy-3-methylbutan-2-one;(4R)-4-[3-(4-chloro-3-isothiocyanato-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-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;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;oxolane
SMILESC1CCOC1.CC(C)(O)C(=O)CN.Cn1nc(N)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)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.Cn1nc(N)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21.Cn1nc(N=C=S)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)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.O=C(Cn1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21)ON1C(=O)CCC1=O
InChIInChI=1S/C41H32ClF7N6O3S2.C40H34ClF7N6O3S.C29H28ClF2N5O2S.C14H10F5N3O4.C5H11NO2.C4H8O/c1-39(2,60(57,58)26-5-6-26)11-10-24-4-7-27(28-8-9-31(42)33-35(28)54(3)53-38(33)50-19-59)34(51-24)21(12-20-13-22(43)16-23(44)14-20)15-25(56)18-55-37-32(36(52-55)41(47,48)49)29-17-30(29)40(37,45)46;1-38(2,58(56,57)25-5-6-25)11-10-23-4-7-26(27-8-9-30(41)32-34(27)53(3)52-37(32)49)33(50-23)20(12-19-13-21(42)16-22(43)14-19)15-24(55)18-54-36-31(35(51-54)40(46,47)48)28-17-29(28)39(36,44)45;1-29(2,40(38,39)20-5-6-20)11-10-19-4-7-21(22-8-9-23(30)25-27(22)37(3)36-28(25)34)26(35-19)24(33)14-16-12-17(31)15-18(32)13-16;15-13(16)6-3-5(6)10-11(14(17,18)19)20-21(12(10)13)4-9(25)26-22-7(23)1-2-8(22)24;1-5(2,8)4(7)3-6;1-2-4-5-3-1/h4,7-9,13-14,16,21,26,29-30H,5-6,12,15,17-18H2,1-3H3;4,7-9,13-14,16,20,25,28-29H,5-6,12,15,17-18H2,1-3H3,(H2,49,52);4,7-9,12-13,15,20,24H,5-6,14,33H2,1-3H3,(H2,34,36);5-6H,1-4H2;8H,3,6H2,1-2H3;1-4H2/t21-,29+,30-;20-,28+,29-;24-;5-,6+;;/m1100../s1
InChIKeyFEMOYENYILTKGB-CZJUVGGNSA-N
XLogP24.58
TPSA508.80 Ų
H-Bond Donors5
H-Bond Acceptors36
Rotatable Bonds32
Heavy Atoms197
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002889.16
LogP ≤ 524.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4R)-4-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-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;7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-amine;1-amino-3-hydroxy-3-methylbutan-2-one;(4R)-4-[3-(4-chloro-3-isothiocyanato-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-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;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;oxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-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;7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-amine;1-amino-3-hydroxy-3-methylbutan-2-one;(4R)-4-[3-(4-chloro-3-isothiocyanato-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-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;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;oxolane?
The IUPAC name of (4R)-4-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-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;7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-amine;1-amino-3-hydroxy-3-methylbutan-2-one;(4R)-4-[3-(4-chloro-3-isothiocyanato-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-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;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;oxolane (CID 158007735) is (4R)-4-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-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;7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-amine;1-amino-3-hydroxy-3-methylbutan-2-one;(4R)-4-[3-(4-chloro-3-isothiocyanato-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-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;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;oxolane.
What is the SMILES notation for (4R)-4-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-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;7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-amine;1-amino-3-hydroxy-3-methylbutan-2-one;(4R)-4-[3-(4-chloro-3-isothiocyanato-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-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;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;oxolane?
The canonical SMILES for (4R)-4-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-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;7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-amine;1-amino-3-hydroxy-3-methylbutan-2-one;(4R)-4-[3-(4-chloro-3-isothiocyanato-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-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;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;oxolane is C1CCOC1.CC(C)(O)C(=O)CN.Cn1nc(N)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)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.Cn1nc(N)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21.Cn1nc(N=C=S)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)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.O=C(Cn1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21)ON1C(=O)CCC1=O.
What is the InChIKey of (4R)-4-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-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;7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-amine;1-amino-3-hydroxy-3-methylbutan-2-one;(4R)-4-[3-(4-chloro-3-isothiocyanato-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-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;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;oxolane?
The InChIKey is FEMOYENYILTKGB-CZJUVGGNSA-N. The full InChI is InChI=1S/C41H32ClF7N6O3S2.C40H34ClF7N6O3S.C29H28ClF2N5O2S.C14H10F5N3O4.C5H11NO2.C4H8O/c1-39(2,60(57,58)26-5-6-26)11-10-24-4-7-27(28-8-9-31(42)33-35(28)54(3)53-38(33)50-19-59)34(51-24)21(12-20-13-22(43)16-23(44)14-20)15-25(56)18-55-37-32(36(52-55)41(47,48)49)29-17-30(29)40(37,45)46;1-38(2,58(56,57)25-5-6-25)11-10-23-4-7-26(27-8-9-30(41)32-34(27)53(3)52-37(32)49)33(50-23)20(12-19-13-21(42)16-22(43)14-19)15-24(55)18-54-36-31(35(51-54)40(46,47)48)28-17-29(28)39(36,44)45;1-29(2,40(38,39)20-5-6-20)11-10-19-4-7-21(22-8-9-23(30)25-27(22)37(3)36-28(25)34)26(35-19)24(33)14-16-12-17(31)15-18(32)13-16;15-13(16)6-3-5(6)10-11(14(17,18)19)20-21(12(10)13)4-9(25)26-22-7(23)1-2-8(22)24;1-5(2,8)4(7)3-6;1-2-4-5-3-1/h4,7-9,13-14,16,21,26,29-30H,5-6,12,15,17-18H2,1-3H3;4,7-9,13-14,16,20,25,28-29H,5-6,12,15,17-18H2,1-3H3,(H2,49,52);4,7-9,12-13,15,20,24H,5-6,14,33H2,1-3H3,(H2,34,36);5-6H,1-4H2;8H,3,6H2,1-2H3;1-4H2/t21-,29+,30-;20-,28+,29-;24-;5-,6+;;/m1100../s1.
What are the key properties of (4R)-4-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-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;7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-amine;1-amino-3-hydroxy-3-methylbutan-2-one;(4R)-4-[3-(4-chloro-3-isothiocyanato-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-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;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;oxolane?
(4R)-4-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-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;7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-amine;1-amino-3-hydroxy-3-methylbutan-2-one;(4R)-4-[3-(4-chloro-3-isothiocyanato-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-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;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;oxolane has a molecular weight of 2889.16 g/mol, XLogP of 24.58, 32 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-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;7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-amine;1-amino-3-hydroxy-3-methylbutan-2-one;(4R)-4-[3-(4-chloro-3-isothiocyanato-1-methylindazol-7-yl)-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-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;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;oxolane is sourced from PubChem (CID 158007735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).