12,14-difluoro-3,10-dimethyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;11,13-difluoro-3-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;12,14-difluoro-3-methyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one;11,13-difluoro-3-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

C139H140F8N30O10S2 — CID 167578285

IUPAC12,14-difluoro-3,10-dimethyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;11,13-difluoro-3-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;12,14-difluoro-3-methyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one;11,13-difluoro-3-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
SMILESC=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(C)ccc6[nH]ncc56)c(F)c(c34)N(C)CCC2C1.C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(C)ccc6[nH]ncc56)c(F)c(c34)NCCC2C1.C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(C)ccc6[nH]ncc56)c(F)c(c34)S(=O)(=O)CC2C1.C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(C)ccc6[nH]ncc56)c(F)c(c34)SCC2C1
InChIInChI=1S/C36H38F2N8O2.C35H36F2N8O2.C34H33F2N7O4S.C34H33F2N7O2S/c1-8-25(47)44-16-21(6)45-22(17-44)12-14-43(7)33-28-34(30(38)27(29(33)37)26-19(4)9-10-24-23(26)15-40-42-24)46(36(48)41-35(28)45)32-20(5)11-13-39-31(32)18(2)3;1-7-24(46)43-15-20(6)44-21(16-43)11-13-39-31-27-33(29(37)26(28(31)36)25-18(4)8-9-23-22(25)14-40-42-23)45(35(47)41-34(27)44)32-19(5)10-12-38-30(32)17(2)3;1-7-23(44)41-13-19(6)42-20(14-41)15-48(46,47)32-26-31(27(35)25(28(32)36)24-17(4)8-9-22-21(24)12-38-40-22)43(34(45)39-33(26)42)30-18(5)10-11-37-29(30)16(2)3;1-7-23(44)41-13-19(6)42-20(14-41)15-46-32-26-31(27(35)25(28(32)36)24-17(4)8-9-22-21(24)12-38-40-22)43(34(45)39-33(26)42)30-18(5)10-11-37-29(30)16(2)3/h8-11,13,15,18,21-22H,1,12,14,16-17H2,2-7H3,(H,40,42);7-10,12,14,17,20-21,39H,1,11,13,15-16H2,2-6H3,(H,40,42);7-12,16,19-20H,1,13-15H2,2-6H3,(H,38,40);7-12,16,19-20H,1,13-15H2,2-6H3,(H,38,40)
InChIKeyGVCXCIMPQBWZTB-UHFFFAOYSA-N
MW2606.97 g/mol
LogP22.29
Rot. Bonds16

About 12,14-difluoro-3,10-dimethyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;11,13-difluoro-3-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;12,14-difluoro-3-methyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one;11,13-difluoro-3-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

12,14-difluoro-3,10-dimethyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;11,13-difluoro-3-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;12,14-difluoro-3-methyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one;11,13-difluoro-3-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (PubChem CID 167578285) has the molecular formula C139H140F8N30O10S2 and a molecular weight of 2606.97 g/mol. Its IUPAC name is 12,14-difluoro-3,10-dimethyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;11,13-difluoro-3-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;12,14-difluoro-3-methyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one;11,13-difluoro-3-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.

Molecular Properties

Compound Name12,14-difluoro-3,10-dimethyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;11,13-difluoro-3-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;12,14-difluoro-3-methyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one;11,13-difluoro-3-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
PubChem CID167578285
Molecular FormulaC139H140F8N30O10S2
Molecular Weight2606.97 g/mol
Exact Mass2605.07
IUPAC Name12,14-difluoro-3,10-dimethyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;11,13-difluoro-3-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;12,14-difluoro-3-methyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one;11,13-difluoro-3-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
SMILESC=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(C)ccc6[nH]ncc56)c(F)c(c34)N(C)CCC2C1.C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(C)ccc6[nH]ncc56)c(F)c(c34)NCCC2C1.C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(C)ccc6[nH]ncc56)c(F)c(c34)S(=O)(=O)CC2C1.C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(C)ccc6[nH]ncc56)c(F)c(c34)SCC2C1
InChIInChI=1S/C36H38F2N8O2.C35H36F2N8O2.C34H33F2N7O4S.C34H33F2N7O2S/c1-8-25(47)44-16-21(6)45-22(17-44)12-14-43(7)33-28-34(30(38)27(29(33)37)26-19(4)9-10-24-23(26)15-40-42-24)46(36(48)41-35(28)45)32-20(5)11-13-39-31(32)18(2)3;1-7-24(46)43-15-20(6)44-21(16-43)11-13-39-31-27-33(29(37)26(28(31)36)25-18(4)8-9-23-22(25)14-40-42-23)45(35(47)41-34(27)44)32-19(5)10-12-38-30(32)17(2)3;1-7-23(44)41-13-19(6)42-20(14-41)15-48(46,47)32-26-31(27(35)25(28(32)36)24-17(4)8-9-22-21(24)12-38-40-22)43(34(45)39-33(26)42)30-18(5)10-11-37-29(30)16(2)3;1-7-23(44)41-13-19(6)42-20(14-41)15-46-32-26-31(27(35)25(28(32)36)24-17(4)8-9-22-21(24)12-38-40-22)43(34(45)39-33(26)42)30-18(5)10-11-37-29(30)16(2)3/h8-11,13,15,18,21-22H,1,12,14,16-17H2,2-7H3,(H,40,42);7-10,12,14,17,20-21,39H,1,11,13,15-16H2,2-6H3,(H,40,42);7-12,16,19-20H,1,13-15H2,2-6H3,(H,38,40);7-12,16,19-20H,1,13-15H2,2-6H3,(H,38,40)
InChIKeyGVCXCIMPQBWZTB-UHFFFAOYSA-N
XLogP22.29
TPSA449.45 Ų
H-Bond Donors5
H-Bond Acceptors33
Rotatable Bonds16
Heavy Atoms189
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002606.97
LogP ≤ 522.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 12,14-difluoro-3,10-dimethyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;11,13-difluoro-3-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;12,14-difluoro-3-methyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one;11,13-difluoro-3-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,14-difluoro-3,10-dimethyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;11,13-difluoro-3-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;12,14-difluoro-3-methyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one;11,13-difluoro-3-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The IUPAC name of 12,14-difluoro-3,10-dimethyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;11,13-difluoro-3-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;12,14-difluoro-3-methyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one;11,13-difluoro-3-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (CID 167578285) is 12,14-difluoro-3,10-dimethyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;11,13-difluoro-3-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;12,14-difluoro-3-methyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one;11,13-difluoro-3-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.
What is the SMILES notation for 12,14-difluoro-3,10-dimethyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;11,13-difluoro-3-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;12,14-difluoro-3-methyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one;11,13-difluoro-3-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The canonical SMILES for 12,14-difluoro-3,10-dimethyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;11,13-difluoro-3-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;12,14-difluoro-3-methyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one;11,13-difluoro-3-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(C)ccc6[nH]ncc56)c(F)c(c34)N(C)CCC2C1.C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(C)ccc6[nH]ncc56)c(F)c(c34)NCCC2C1.C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(C)ccc6[nH]ncc56)c(F)c(c34)S(=O)(=O)CC2C1.C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(C)ccc6[nH]ncc56)c(F)c(c34)SCC2C1.
What is the InChIKey of 12,14-difluoro-3,10-dimethyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;11,13-difluoro-3-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;12,14-difluoro-3-methyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one;11,13-difluoro-3-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The InChIKey is GVCXCIMPQBWZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F2N8O2.C35H36F2N8O2.C34H33F2N7O4S.C34H33F2N7O2S/c1-8-25(47)44-16-21(6)45-22(17-44)12-14-43(7)33-28-34(30(38)27(29(33)37)26-19(4)9-10-24-23(26)15-40-42-24)46(36(48)41-35(28)45)32-20(5)11-13-39-31(32)18(2)3;1-7-24(46)43-15-20(6)44-21(16-43)11-13-39-31-27-33(29(37)26(28(31)36)25-18(4)8-9-23-22(25)14-40-42-23)45(35(47)41-34(27)44)32-19(5)10-12-38-30(32)17(2)3;1-7-23(44)41-13-19(6)42-20(14-41)15-48(46,47)32-26-31(27(35)25(28(32)36)24-17(4)8-9-22-21(24)12-38-40-22)43(34(45)39-33(26)42)30-18(5)10-11-37-29(30)16(2)3;1-7-23(44)41-13-19(6)42-20(14-41)15-46-32-26-31(27(35)25(28(32)36)24-17(4)8-9-22-21(24)12-38-40-22)43(34(45)39-33(26)42)30-18(5)10-11-37-29(30)16(2)3/h8-11,13,15,18,21-22H,1,12,14,16-17H2,2-7H3,(H,40,42);7-10,12,14,17,20-21,39H,1,11,13,15-16H2,2-6H3,(H,40,42);7-12,16,19-20H,1,13-15H2,2-6H3,(H,38,40);7-12,16,19-20H,1,13-15H2,2-6H3,(H,38,40).
What are the key properties of 12,14-difluoro-3,10-dimethyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;11,13-difluoro-3-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;12,14-difluoro-3-methyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one;11,13-difluoro-3-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
12,14-difluoro-3,10-dimethyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;11,13-difluoro-3-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;12,14-difluoro-3-methyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one;11,13-difluoro-3-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one has a molecular weight of 2606.97 g/mol, XLogP of 22.29, 16 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 12,14-difluoro-3,10-dimethyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;11,13-difluoro-3-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;12,14-difluoro-3-methyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one;11,13-difluoro-3-methyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is sourced from PubChem (CID 167578285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).