(4R)-4-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-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;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-[2-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-6-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-amine;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3,3-dimethylbut-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;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;3,3-dimethylbut-1-yne;methane

C205H220Br3Cl4F24N23O12S — CID 162093806

IUPAC(4R)-4-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-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;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-[2-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-6-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-amine;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3,3-dimethylbut-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;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;3,3-dimethylbut-1-yne;methane
SMILESC.C.C.C.C.C.C#CC(C)(C)C.CC(C)(C)C#Cc1ccc(Br)c([C@@H](CC(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)n1.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br.C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)C)ccc1-c1ccc(Cl)c2c(N)nn(C)c12.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)C)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(N)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)C)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(N)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)C)nc3[C@@H](CC(=O)OC(C)(C)C)Cc3cc(F)cc(F)c3)c21.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C40H36ClF6N5O3S.C38H33ClF6N6O.C33H35ClF2N4O2.C28H27ClF2N4.C25H28BrF2NO2.C19H19Br2F2NO2.C10H8F4N2O2.C6H10.6CH4/c1-39(2,3)11-10-24-6-7-26(27-8-9-30(41)33-31(19-56(5,54)55)49-51(4)36(27)33)34(48-24)21(12-20-13-22(42)16-23(43)14-20)15-25(53)18-52-37-32(35(50-52)38(44)45)28-17-29(28)40(37,46)47;1-37(2,3)10-9-22-5-6-24(25-7-8-28(39)30-33(25)50(4)49-36(30)46)31(47-22)19(11-18-12-20(40)15-21(41)13-18)14-23(52)17-51-34-29(32(48-51)35(42)43)26-16-27(26)38(34,44)45;1-32(2,3)13-12-23-8-9-24(25-10-11-26(34)28-30(25)40(7)39-31(28)37)29(38-23)20(17-27(41)42-33(4,5)6)14-19-15-21(35)18-22(36)16-19;1-16(12-17-13-18(30)15-19(31)14-17)25-21(7-6-20(33-25)10-11-28(2,3)4)22-8-9-23(29)24-26(22)35(5)34-27(24)32;1-24(2,3)10-9-20-7-8-21(26)23(29-20)17(14-22(30)31-25(4,5)6)11-16-12-18(27)15-19(28)13-16;1-19(2,3)26-17(25)9-12(18-15(20)4-5-16(21)24-18)6-11-7-13(22)10-14(23)8-11;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18;1-5-6(2,3)4;;;;;;/h6-9,13-14,16,21,28-29,38H,12,15,17-19H2,1-5H3;5-8,12-13,15,19,26-27,35H,11,14,16-17H2,1-4H3,(H2,46,49);8-11,15-16,18,20H,14,17H2,1-7H3,(H2,37,39);6-9,13-16H,12H2,1-5H3,(H2,32,34);7-8,12-13,15,17H,11,14H2,1-6H3;4-5,7-8,10,12H,6,9H2,1-3H3;3-4,9H,1-2H2,(H,17,18);1H,2-4H3;6*1H4/t21-,28+,29-;19-,26+,27-;20-;16-;17-;12-;3-,4+;;;;;;;/m1110110......./s1
InChIKeyZDYWNBJDWSFWOP-HUWVESNDSA-N
MW4067.71 g/mol
LogP52.33
Rot. Bonds43

About (4R)-4-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-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;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-[2-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-6-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-amine;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3,3-dimethylbut-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;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;3,3-dimethylbut-1-yne;methane

(4R)-4-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-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;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-[2-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-6-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-amine;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3,3-dimethylbut-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;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;3,3-dimethylbut-1-yne;methane (PubChem CID 162093806) has the molecular formula C205H220Br3Cl4F24N23O12S and a molecular weight of 4067.71 g/mol. Its IUPAC name is (4R)-4-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-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;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-[2-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-6-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-amine;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3,3-dimethylbut-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;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;3,3-dimethylbut-1-yne;methane.

Molecular Properties

Compound Name(4R)-4-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-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;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-[2-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-6-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-amine;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3,3-dimethylbut-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;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;3,3-dimethylbut-1-yne;methane
PubChem CID162093806
Molecular FormulaC205H220Br3Cl4F24N23O12S
Molecular Weight4067.71 g/mol
Exact Mass4060.30
IUPAC Name(4R)-4-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-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;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-[2-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-6-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-amine;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3,3-dimethylbut-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;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;3,3-dimethylbut-1-yne;methane
SMILESC.C.C.C.C.C.C#CC(C)(C)C.CC(C)(C)C#Cc1ccc(Br)c([C@@H](CC(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)n1.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br.C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)C)ccc1-c1ccc(Cl)c2c(N)nn(C)c12.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)C)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(N)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)C)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(N)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)C)nc3[C@@H](CC(=O)OC(C)(C)C)Cc3cc(F)cc(F)c3)c21.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C40H36ClF6N5O3S.C38H33ClF6N6O.C33H35ClF2N4O2.C28H27ClF2N4.C25H28BrF2NO2.C19H19Br2F2NO2.C10H8F4N2O2.C6H10.6CH4/c1-39(2,3)11-10-24-6-7-26(27-8-9-30(41)33-31(19-56(5,54)55)49-51(4)36(27)33)34(48-24)21(12-20-13-22(42)16-23(43)14-20)15-25(53)18-52-37-32(35(50-52)38(44)45)28-17-29(28)40(37,46)47;1-37(2,3)10-9-22-5-6-24(25-7-8-28(39)30-33(25)50(4)49-36(30)46)31(47-22)19(11-18-12-20(40)15-21(41)13-18)14-23(52)17-51-34-29(32(48-51)35(42)43)26-16-27(26)38(34,44)45;1-32(2,3)13-12-23-8-9-24(25-10-11-26(34)28-30(25)40(7)39-31(28)37)29(38-23)20(17-27(41)42-33(4,5)6)14-19-15-21(35)18-22(36)16-19;1-16(12-17-13-18(30)15-19(31)14-17)25-21(7-6-20(33-25)10-11-28(2,3)4)22-8-9-23(29)24-26(22)35(5)34-27(24)32;1-24(2,3)10-9-20-7-8-21(26)23(29-20)17(14-22(30)31-25(4,5)6)11-16-12-18(27)15-19(28)13-16;1-19(2,3)26-17(25)9-12(18-15(20)4-5-16(21)24-18)6-11-7-13(22)10-14(23)8-11;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18;1-5-6(2,3)4;;;;;;/h6-9,13-14,16,21,28-29,38H,12,15,17-19H2,1-5H3;5-8,12-13,15,19,26-27,35H,11,14,16-17H2,1-4H3,(H2,46,49);8-11,15-16,18,20H,14,17H2,1-7H3,(H2,37,39);6-9,13-16H,12H2,1-5H3,(H2,32,34);7-8,12-13,15,17H,11,14H2,1-6H3;4-5,7-8,10,12H,6,9H2,1-3H3;3-4,9H,1-2H2,(H,17,18);1H,2-4H3;6*1H4/t21-,28+,29-;19-,26+,27-;20-;16-;17-;12-;3-,4+;;;;;;;/m1110110......./s1
InChIKeyZDYWNBJDWSFWOP-HUWVESNDSA-N
XLogP52.33
TPSA464.62 Ų
H-Bond Donors4
H-Bond Acceptors34
Rotatable Bonds43
Heavy Atoms272
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004067.71
LogP ≤ 552.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1034

Analyze (4R)-4-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-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;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-[2-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-6-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-amine;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3,3-dimethylbut-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;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;3,3-dimethylbut-1-yne;methane with MolForge

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What is the IUPAC name of (4R)-4-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-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;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-[2-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-6-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-amine;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3,3-dimethylbut-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;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;3,3-dimethylbut-1-yne;methane?
The IUPAC name of (4R)-4-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-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;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-[2-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-6-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-amine;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3,3-dimethylbut-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;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;3,3-dimethylbut-1-yne;methane (CID 162093806) is (4R)-4-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-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;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-[2-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-6-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-amine;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3,3-dimethylbut-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;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;3,3-dimethylbut-1-yne;methane.
What is the SMILES notation for (4R)-4-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-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;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-[2-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-6-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-amine;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3,3-dimethylbut-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;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;3,3-dimethylbut-1-yne;methane?
The canonical SMILES for (4R)-4-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-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;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-[2-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-6-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-amine;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3,3-dimethylbut-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;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;3,3-dimethylbut-1-yne;methane is C.C.C.C.C.C.C#CC(C)(C)C.CC(C)(C)C#Cc1ccc(Br)c([C@@H](CC(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)n1.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br.C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)C)ccc1-c1ccc(Cl)c2c(N)nn(C)c12.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)C)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(N)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)C)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(N)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)C)nc3[C@@H](CC(=O)OC(C)(C)C)Cc3cc(F)cc(F)c3)c21.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21.
What is the InChIKey of (4R)-4-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-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;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-[2-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-6-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-amine;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3,3-dimethylbut-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;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;3,3-dimethylbut-1-yne;methane?
The InChIKey is ZDYWNBJDWSFWOP-HUWVESNDSA-N. The full InChI is InChI=1S/C40H36ClF6N5O3S.C38H33ClF6N6O.C33H35ClF2N4O2.C28H27ClF2N4.C25H28BrF2NO2.C19H19Br2F2NO2.C10H8F4N2O2.C6H10.6CH4/c1-39(2,3)11-10-24-6-7-26(27-8-9-30(41)33-31(19-56(5,54)55)49-51(4)36(27)33)34(48-24)21(12-20-13-22(42)16-23(43)14-20)15-25(53)18-52-37-32(35(50-52)38(44)45)28-17-29(28)40(37,46)47;1-37(2,3)10-9-22-5-6-24(25-7-8-28(39)30-33(25)50(4)49-36(30)46)31(47-22)19(11-18-12-20(40)15-21(41)13-18)14-23(52)17-51-34-29(32(48-51)35(42)43)26-16-27(26)38(34,44)45;1-32(2,3)13-12-23-8-9-24(25-10-11-26(34)28-30(25)40(7)39-31(28)37)29(38-23)20(17-27(41)42-33(4,5)6)14-19-15-21(35)18-22(36)16-19;1-16(12-17-13-18(30)15-19(31)14-17)25-21(7-6-20(33-25)10-11-28(2,3)4)22-8-9-23(29)24-26(22)35(5)34-27(24)32;1-24(2,3)10-9-20-7-8-21(26)23(29-20)17(14-22(30)31-25(4,5)6)11-16-12-18(27)15-19(28)13-16;1-19(2,3)26-17(25)9-12(18-15(20)4-5-16(21)24-18)6-11-7-13(22)10-14(23)8-11;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18;1-5-6(2,3)4;;;;;;/h6-9,13-14,16,21,28-29,38H,12,15,17-19H2,1-5H3;5-8,12-13,15,19,26-27,35H,11,14,16-17H2,1-4H3,(H2,46,49);8-11,15-16,18,20H,14,17H2,1-7H3,(H2,37,39);6-9,13-16H,12H2,1-5H3,(H2,32,34);7-8,12-13,15,17H,11,14H2,1-6H3;4-5,7-8,10,12H,6,9H2,1-3H3;3-4,9H,1-2H2,(H,17,18);1H,2-4H3;6*1H4/t21-,28+,29-;19-,26+,27-;20-;16-;17-;12-;3-,4+;;;;;;;/m1110110......./s1.
What are the key properties of (4R)-4-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-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;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-[2-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-6-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-amine;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3,3-dimethylbut-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;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;3,3-dimethylbut-1-yne;methane?
(4R)-4-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-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;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-[2-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-6-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-amine;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3,3-dimethylbut-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;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;3,3-dimethylbut-1-yne;methane has a molecular weight of 4067.71 g/mol, XLogP of 52.33, 43 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-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;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-[2-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-6-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-amine;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3,3-dimethylbut-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;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;3,3-dimethylbut-1-yne;methane is sourced from PubChem (CID 162093806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).