13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4,10-dimethyl-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;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-4-methyl-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;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4-methyl-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;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-4-methyl-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

C131H128Cl8F8N26O10S2 — CID 167564804

IUPAC13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4,10-dimethyl-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;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-4-methyl-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;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4-methyl-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;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-4-methyl-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)N1CC2CCN(C)c3c(F)c(-c4c(N)c(Cl)cc(Cl)c4F)cc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.C=CC(=O)N1CC2CCNc3c(F)c(-c4c(N)c(Cl)cc(Cl)c4F)cc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.C=CC(=O)N1CC2CS(=O)(=O)c3c(F)c(-c4c(N)c(Cl)cc(Cl)c4F)cc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.C=CC(=O)N1CC2CSc3c(F)c(-c4c(N)c(Cl)cc(Cl)c4F)cc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C
InChIInChI=1S/C34H35Cl2F2N7O2.C33H33Cl2F2N7O2.C32H30Cl2F2N6O4S.C32H30Cl2F2N6O2S/c1-7-24(46)43-15-19-9-11-42(6)32-26-23(12-20(27(32)37)25-28(38)21(35)13-22(36)29(25)39)45(31-17(4)8-10-40-30(31)16(2)3)34(47)41-33(26)44(19)14-18(43)5;1-6-23(45)42-14-18-8-10-40-30-25-22(11-19(26(30)36)24-27(37)20(34)12-21(35)28(24)38)44(31-16(4)7-9-39-29(31)15(2)3)33(46)41-32(25)43(18)13-17(42)5;1-6-22(43)40-12-17-13-47(45,46)30-24-21(9-18(25(30)35)23-26(36)19(33)10-20(34)27(23)37)42(29-15(4)7-8-38-28(29)14(2)3)32(44)39-31(24)41(17)11-16(40)5;1-6-22(43)40-12-17-13-45-30-24-21(9-18(25(30)35)23-26(36)19(33)10-20(34)27(23)37)42(29-15(4)7-8-38-28(29)14(2)3)32(44)39-31(24)41(17)11-16(40)5/h7-8,10,12-13,16,18-19H,1,9,11,14-15,39H2,2-6H3;6-7,9,11-12,15,17-18,40H,1,8,10,13-14,38H2,2-5H3;6-10,14,16-17H,1,11-13,37H2,2-5H3;6-10,14,16-17H,1,11-13,37H2,2-5H3
InChIKeyFDEDGLQHLZAASE-UHFFFAOYSA-N
MW2726.38 g/mol
LogP25.10
Rot. Bonds16

About 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4,10-dimethyl-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;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-4-methyl-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;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4-methyl-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;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-4-methyl-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

13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4,10-dimethyl-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;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-4-methyl-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;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4-methyl-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;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-4-methyl-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 167564804) has the molecular formula C131H128Cl8F8N26O10S2 and a molecular weight of 2726.38 g/mol. Its IUPAC name is 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4,10-dimethyl-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;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-4-methyl-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;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4-methyl-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;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-4-methyl-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 Name13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4,10-dimethyl-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;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-4-methyl-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;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4-methyl-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;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-4-methyl-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 CID167564804
Molecular FormulaC131H128Cl8F8N26O10S2
Molecular Weight2726.38 g/mol
Exact Mass2720.71
IUPAC Name13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4,10-dimethyl-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;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-4-methyl-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;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4-methyl-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;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-4-methyl-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)N1CC2CCN(C)c3c(F)c(-c4c(N)c(Cl)cc(Cl)c4F)cc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.C=CC(=O)N1CC2CCNc3c(F)c(-c4c(N)c(Cl)cc(Cl)c4F)cc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.C=CC(=O)N1CC2CS(=O)(=O)c3c(F)c(-c4c(N)c(Cl)cc(Cl)c4F)cc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.C=CC(=O)N1CC2CSc3c(F)c(-c4c(N)c(Cl)cc(Cl)c4F)cc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C
InChIInChI=1S/C34H35Cl2F2N7O2.C33H33Cl2F2N7O2.C32H30Cl2F2N6O4S.C32H30Cl2F2N6O2S/c1-7-24(46)43-15-19-9-11-42(6)32-26-23(12-20(27(32)37)25-28(38)21(35)13-22(36)29(25)39)45(31-17(4)8-10-40-30(31)16(2)3)34(47)41-33(26)44(19)14-18(43)5;1-6-23(45)42-14-18-8-10-40-30-25-22(11-19(26(30)36)24-27(37)20(34)12-21(35)28(24)38)44(31-16(4)7-9-39-29(31)15(2)3)33(46)41-32(25)43(18)13-17(42)5;1-6-22(43)40-12-17-13-47(45,46)30-24-21(9-18(25(30)35)23-26(36)19(33)10-20(34)27(23)37)42(29-15(4)7-8-38-28(29)14(2)3)32(44)39-31(24)41(17)11-16(40)5;1-6-22(43)40-12-17-13-45-30-24-21(9-18(25(30)35)23-26(36)19(33)10-20(34)27(23)37)42(29-15(4)7-8-38-28(29)14(2)3)32(44)39-31(24)41(17)11-16(40)5/h7-8,10,12-13,16,18-19H,1,9,11,14-15,39H2,2-6H3;6-7,9,11-12,15,17-18,40H,1,8,10,13-14,38H2,2-5H3;6-10,14,16-17H,1,11-13,37H2,2-5H3;6-10,14,16-17H,1,11-13,37H2,2-5H3
InChIKeyFDEDGLQHLZAASE-UHFFFAOYSA-N
XLogP25.10
TPSA438.81 Ų
H-Bond Donors5
H-Bond Acceptors33
Rotatable Bonds16
Heavy Atoms185
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002726.38
LogP ≤ 525.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4,10-dimethyl-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;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-4-methyl-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;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4-methyl-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;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-4-methyl-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 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4,10-dimethyl-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;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-4-methyl-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;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4-methyl-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;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-4-methyl-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 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4,10-dimethyl-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;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-4-methyl-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;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4-methyl-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;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-4-methyl-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 167564804) is 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4,10-dimethyl-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;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-4-methyl-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;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4-methyl-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;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-4-methyl-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 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4,10-dimethyl-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;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-4-methyl-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;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4-methyl-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;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-4-methyl-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 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4,10-dimethyl-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;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-4-methyl-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;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4-methyl-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;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-4-methyl-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)N1CC2CCN(C)c3c(F)c(-c4c(N)c(Cl)cc(Cl)c4F)cc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.C=CC(=O)N1CC2CCNc3c(F)c(-c4c(N)c(Cl)cc(Cl)c4F)cc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.C=CC(=O)N1CC2CS(=O)(=O)c3c(F)c(-c4c(N)c(Cl)cc(Cl)c4F)cc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.C=CC(=O)N1CC2CSc3c(F)c(-c4c(N)c(Cl)cc(Cl)c4F)cc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.
What is the InChIKey of 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4,10-dimethyl-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;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-4-methyl-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;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4-methyl-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;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-4-methyl-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 FDEDGLQHLZAASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35Cl2F2N7O2.C33H33Cl2F2N7O2.C32H30Cl2F2N6O4S.C32H30Cl2F2N6O2S/c1-7-24(46)43-15-19-9-11-42(6)32-26-23(12-20(27(32)37)25-28(38)21(35)13-22(36)29(25)39)45(31-17(4)8-10-40-30(31)16(2)3)34(47)41-33(26)44(19)14-18(43)5;1-6-23(45)42-14-18-8-10-40-30-25-22(11-19(26(30)36)24-27(37)20(34)12-21(35)28(24)38)44(31-16(4)7-9-39-29(31)15(2)3)33(46)41-32(25)43(18)13-17(42)5;1-6-22(43)40-12-17-13-47(45,46)30-24-21(9-18(25(30)35)23-26(36)19(33)10-20(34)27(23)37)42(29-15(4)7-8-38-28(29)14(2)3)32(44)39-31(24)41(17)11-16(40)5;1-6-22(43)40-12-17-13-45-30-24-21(9-18(25(30)35)23-26(36)19(33)10-20(34)27(23)37)42(29-15(4)7-8-38-28(29)14(2)3)32(44)39-31(24)41(17)11-16(40)5/h7-8,10,12-13,16,18-19H,1,9,11,14-15,39H2,2-6H3;6-7,9,11-12,15,17-18,40H,1,8,10,13-14,38H2,2-5H3;6-10,14,16-17H,1,11-13,37H2,2-5H3;6-10,14,16-17H,1,11-13,37H2,2-5H3.
What are the key properties of 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4,10-dimethyl-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;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-4-methyl-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;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4-methyl-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;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-4-methyl-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?
13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4,10-dimethyl-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;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-4-methyl-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;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4-methyl-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;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-4-methyl-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 2726.38 g/mol, XLogP of 25.10, 16 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4,10-dimethyl-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;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-4-methyl-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;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-4-methyl-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;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-4-methyl-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 167564804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).