12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one

C122H113Cl8F8N31O11S — CID 167540023

IUPAC12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
SMILESC=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)NCC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)N(C)C(=O)C2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)NCC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)S(=O)(=O)CC2C1
InChIInChI=1S/C31H28Cl2F2N8O3.C31H30Cl2F2N8O2.C30H28Cl2F2N8O2.C30H27Cl2F2N7O4S/c1-6-18(44)41-9-10-42-17(12-41)30(45)40(5)27-20-28(42)39-31(46)43(26-14(4)7-8-37-24(26)13(2)3)29(20)38-25(22(27)35)19-21(34)15(32)11-16(33)23(19)36;1-6-19(44)41-11-15(5)42-16(12-41)10-38-26-21-29(39-27(23(26)35)20-22(34)17(32)9-18(33)24(20)36)43(31(45)40-30(21)42)28-14(4)7-8-37-25(28)13(2)3;1-5-18(43)40-8-9-41-15(12-40)11-37-25-20-28(41)39-30(44)42(27-14(4)6-7-36-24(27)13(2)3)29(20)38-26(22(25)34)19-21(33)16(31)10-17(32)23(19)35;1-5-18(42)39-8-9-40-15(11-39)12-46(44,45)27-20-28(40)38-30(43)41(26-14(4)6-7-36-24(26)13(2)3)29(20)37-25(22(27)34)19-21(33)16(31)10-17(32)23(19)35/h6-8,11,13,17H,1,9-10,12,36H2,2-5H3;6-9,13,15-16,38H,1,10-12,36H2,2-5H3;5-7,10,13,15,37H,1,8-9,11-12,35H2,2-4H3;5-7,10,13,15H,1,8-9,11-12,35H2,2-4H3
InChIKeyBBEYYUJAPSTKLX-UHFFFAOYSA-N
MW2657.13 g/mol
LogP19.58
Rot. Bonds16

About 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one

12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one (PubChem CID 167540023) has the molecular formula C122H113Cl8F8N31O11S and a molecular weight of 2657.13 g/mol. Its IUPAC name is 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one.

Molecular Properties

Compound Name12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
PubChem CID167540023
Molecular FormulaC122H113Cl8F8N31O11S
Molecular Weight2657.13 g/mol
Exact Mass2651.63
IUPAC Name12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
SMILESC=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)NCC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)N(C)C(=O)C2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)NCC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)S(=O)(=O)CC2C1
InChIInChI=1S/C31H28Cl2F2N8O3.C31H30Cl2F2N8O2.C30H28Cl2F2N8O2.C30H27Cl2F2N7O4S/c1-6-18(44)41-9-10-42-17(12-41)30(45)40(5)27-20-28(42)39-31(46)43(26-14(4)7-8-37-24(26)13(2)3)29(20)38-25(22(27)35)19-21(34)15(32)11-16(33)23(19)36;1-6-19(44)41-11-15(5)42-16(12-41)10-38-26-21-29(39-27(23(26)35)20-22(34)17(32)9-18(33)24(20)36)43(31(45)40-30(21)42)28-14(4)7-8-37-25(28)13(2)3;1-5-18(43)40-8-9-41-15(12-40)11-37-25-20-28(41)39-30(44)42(27-14(4)6-7-36-24(27)13(2)3)29(20)38-26(22(25)34)19-21(33)16(31)10-17(32)23(19)35;1-5-18(42)39-8-9-40-15(11-39)12-46(44,45)27-20-28(40)38-30(43)41(26-14(4)6-7-36-24(26)13(2)3)29(20)37-25(22(27)34)19-21(33)16(31)10-17(32)23(19)35/h6-8,11,13,17H,1,9-10,12,36H2,2-5H3;6-9,13,15-16,38H,1,10-12,36H2,2-5H3;5-7,10,13,15,37H,1,8-9,11-12,35H2,2-4H3;5-7,10,13,15H,1,8-9,11-12,35H2,2-4H3
InChIKeyBBEYYUJAPSTKLX-UHFFFAOYSA-N
XLogP19.58
TPSA519.47 Ų
H-Bond Donors6
H-Bond Acceptors37
Rotatable Bonds16
Heavy Atoms181
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002657.13
LogP ≤ 519.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1037

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 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?
The IUPAC name of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one (CID 167540023) is 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one.
What is the SMILES notation for 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?
The canonical SMILES for 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one is C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)NCC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)N(C)C(=O)C2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)NCC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)S(=O)(=O)CC2C1.
What is the InChIKey of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?
The InChIKey is BBEYYUJAPSTKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2F2N8O3.C31H30Cl2F2N8O2.C30H28Cl2F2N8O2.C30H27Cl2F2N7O4S/c1-6-18(44)41-9-10-42-17(12-41)30(45)40(5)27-20-28(42)39-31(46)43(26-14(4)7-8-37-24(26)13(2)3)29(20)38-25(22(27)35)19-21(34)15(32)11-16(33)23(19)36;1-6-19(44)41-11-15(5)42-16(12-41)10-38-26-21-29(39-27(23(26)35)20-22(34)17(32)9-18(33)24(20)36)43(31(45)40-30(21)42)28-14(4)7-8-37-25(28)13(2)3;1-5-18(43)40-8-9-41-15(12-40)11-37-25-20-28(41)39-30(44)42(27-14(4)6-7-36-24(27)13(2)3)29(20)38-26(22(25)34)19-21(33)16(31)10-17(32)23(19)35;1-5-18(42)39-8-9-40-15(11-39)12-46(44,45)27-20-28(40)38-30(43)41(26-14(4)6-7-36-24(26)13(2)3)29(20)37-25(22(27)34)19-21(33)16(31)10-17(32)23(19)35/h6-8,11,13,17H,1,9-10,12,36H2,2-5H3;6-9,13,15-16,38H,1,10-12,36H2,2-5H3;5-7,10,13,15,37H,1,8-9,11-12,35H2,2-4H3;5-7,10,13,15H,1,8-9,11-12,35H2,2-4H3.
What are the key properties of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?
12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one has a molecular weight of 2657.13 g/mol, XLogP of 19.58, 16 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one is sourced from PubChem (CID 167540023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).