13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-10-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-chloro-13-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[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-chloro-14-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-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

C129H121Cl12F8N27O9 — CID 167653224

IUPAC13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-10-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-chloro-13-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[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-chloro-14-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-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
SMILESC=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(N)c(Cl)cc(Cl)c5F)c(Cl)c(c34)N(C)CC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(N)c(Cl)cc(Cl)c5F)c(Cl)c(c34)N(C)CCC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(N)c(Cl)cc(Cl)c5F)c(Cl)c(c34)NCCC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(N)c(Cl)cc(Cl)c5F)c(Cl)c(c34)OCCC2C1
InChIInChI=1S/C33H32Cl3F2N7O2.2C32H30Cl3F2N7O2.C32H29Cl3F2N6O3/c1-6-20(46)43-11-12-44-17(14-43)8-10-42(5)30-23-31(26(38)21(24(30)36)22-25(37)18(34)13-19(35)27(22)39)45(33(47)41-32(23)44)29-16(4)7-9-40-28(29)15(2)3;1-6-19(45)42-9-10-43-16(13-42)12-41(5)29-22-30(25(37)20(23(29)35)21-24(36)17(33)11-18(34)26(21)38)44(32(46)40-31(22)43)28-15(4)7-8-39-27(28)14(2)3;1-5-19(45)42-10-11-43-16(13-42)7-9-40-28-22-30(25(37)20(23(28)35)21-24(36)17(33)12-18(34)26(21)38)44(32(46)41-31(22)43)29-15(4)6-8-39-27(29)14(2)3;1-5-19(44)41-9-10-42-16(13-41)7-11-46-30-22-29(25(37)20(23(30)35)21-24(36)17(33)12-18(34)26(21)38)43(32(45)40-31(22)42)28-15(4)6-8-39-27(28)14(2)3/h6-7,9,13,15,17H,1,8,10-12,14,39H2,2-5H3;6-8,11,14,16H,1,9-10,12-13,38H2,2-5H3;5-6,8,12,14,16,40H,1,7,9-11,13,38H2,2-4H3;5-6,8,12,14,16H,1,7,9-11,13,38H2,2-4H3
InChIKeyQWOVESXQPZVPAE-UHFFFAOYSA-N
MW2770.99 g/mol
LogP26.50
Rot. Bonds16

About 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-10-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-chloro-13-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[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-chloro-14-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-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

13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-10-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-chloro-13-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[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-chloro-14-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-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 (PubChem CID 167653224) has the molecular formula C129H121Cl12F8N27O9 and a molecular weight of 2770.99 g/mol. Its IUPAC name is 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-10-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-chloro-13-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[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-chloro-14-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-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.

Molecular Properties

Compound Name13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-10-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-chloro-13-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[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-chloro-14-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-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
PubChem CID167653224
Molecular FormulaC129H121Cl12F8N27O9
Molecular Weight2770.99 g/mol
Exact Mass2763.60
IUPAC Name13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-10-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-chloro-13-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[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-chloro-14-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-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
SMILESC=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(N)c(Cl)cc(Cl)c5F)c(Cl)c(c34)N(C)CC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(N)c(Cl)cc(Cl)c5F)c(Cl)c(c34)N(C)CCC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(N)c(Cl)cc(Cl)c5F)c(Cl)c(c34)NCCC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(N)c(Cl)cc(Cl)c5F)c(Cl)c(c34)OCCC2C1
InChIInChI=1S/C33H32Cl3F2N7O2.2C32H30Cl3F2N7O2.C32H29Cl3F2N6O3/c1-6-20(46)43-11-12-44-17(14-43)8-10-42(5)30-23-31(26(38)21(24(30)36)22-25(37)18(34)13-19(35)27(22)39)45(33(47)41-32(23)44)29-16(4)7-9-40-28(29)15(2)3;1-6-19(45)42-9-10-43-16(13-42)12-41(5)29-22-30(25(37)20(23(29)35)21-24(36)17(33)11-18(34)26(21)38)44(32(46)40-31(22)43)28-15(4)7-8-39-27(28)14(2)3;1-5-19(45)42-10-11-43-16(13-42)7-9-40-28-22-30(25(37)20(23(28)35)21-24(36)17(33)12-18(34)26(21)38)44(32(46)41-31(22)43)29-15(4)6-8-39-27(29)14(2)3;1-5-19(44)41-9-10-42-16(13-41)7-11-46-30-22-29(25(37)20(23(30)35)21-24(36)17(33)12-18(34)26(21)38)43(32(45)40-31(22)42)28-15(4)6-8-39-27(28)14(2)3/h6-7,9,13,15,17H,1,8,10-12,14,39H2,2-5H3;6-8,11,14,16H,1,9-10,12-13,38H2,2-5H3;5-6,8,12,14,16,40H,1,7,9-11,13,38H2,2-4H3;5-6,8,12,14,16H,1,7,9-11,13,38H2,2-4H3
InChIKeyQWOVESXQPZVPAE-UHFFFAOYSA-N
XLogP26.50
TPSA417.14 Ų
H-Bond Donors5
H-Bond Acceptors32
Rotatable Bonds16
Heavy Atoms185
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002770.99
LogP ≤ 526.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1032

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-chloro-14-fluoro-10-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-chloro-13-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[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-chloro-14-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-10-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-chloro-13-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[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-chloro-14-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-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?
The IUPAC name of 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-10-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-chloro-13-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[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-chloro-14-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-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 (CID 167653224) is 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-10-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-chloro-13-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[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-chloro-14-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-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.
What is the SMILES notation for 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-10-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-chloro-13-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[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-chloro-14-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-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?
The canonical SMILES for 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-10-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-chloro-13-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[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-chloro-14-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-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 is C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(N)c(Cl)cc(Cl)c5F)c(Cl)c(c34)N(C)CC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(N)c(Cl)cc(Cl)c5F)c(Cl)c(c34)N(C)CCC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(N)c(Cl)cc(Cl)c5F)c(Cl)c(c34)NCCC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(N)c(Cl)cc(Cl)c5F)c(Cl)c(c34)OCCC2C1.
What is the InChIKey of 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-10-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-chloro-13-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[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-chloro-14-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-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?
The InChIKey is QWOVESXQPZVPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32Cl3F2N7O2.2C32H30Cl3F2N7O2.C32H29Cl3F2N6O3/c1-6-20(46)43-11-12-44-17(14-43)8-10-42(5)30-23-31(26(38)21(24(30)36)22-25(37)18(34)13-19(35)27(22)39)45(33(47)41-32(23)44)29-16(4)7-9-40-28(29)15(2)3;1-6-19(45)42-9-10-43-16(13-42)12-41(5)29-22-30(25(37)20(23(29)35)21-24(36)17(33)11-18(34)26(21)38)44(32(46)40-31(22)43)28-15(4)7-8-39-27(28)14(2)3;1-5-19(45)42-10-11-43-16(13-42)7-9-40-28-22-30(25(37)20(23(28)35)21-24(36)17(33)12-18(34)26(21)38)44(32(46)41-31(22)43)29-15(4)6-8-39-27(29)14(2)3;1-5-19(44)41-9-10-42-16(13-41)7-11-46-30-22-29(25(37)20(23(30)35)21-24(36)17(33)12-18(34)26(21)38)43(32(45)40-31(22)42)28-15(4)6-8-39-27(28)14(2)3/h6-7,9,13,15,17H,1,8,10-12,14,39H2,2-5H3;6-8,11,14,16H,1,9-10,12-13,38H2,2-5H3;5-6,8,12,14,16,40H,1,7,9-11,13,38H2,2-4H3;5-6,8,12,14,16H,1,7,9-11,13,38H2,2-4H3.
What are the key properties of 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-10-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-chloro-13-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[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-chloro-14-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-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?
13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-10-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-chloro-13-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[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-chloro-14-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-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 has a molecular weight of 2770.99 g/mol, XLogP of 26.50, 16 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-10-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-chloro-13-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[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-chloro-14-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-chloro-14-fluoro-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 is sourced from PubChem (CID 167653224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).