14-chloro-9-[3-(dimethylamino)propyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

C150H163Cl4F4N33O9 — CID 167603981

IUPAC14-chloro-9-[3-(dimethylamino)propyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
SMILESC=CC(=O)N1CC2C(=O)Nc3c(c4cc(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CN(C)c3c(c4cc(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CN(CCCN(C)C)c3c(c4cc(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CNc3c(c4cc(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C41H49ClFN9O2.C37H40ClFN8O2.C36H36ClFN8O3.C36H38ClFN8O2/c1-10-31(53)50-20-26-19-49(15-11-14-48(8)9)40-38(51(26)18-25(50)7)27-16-29(43)33(32-24(6)12-13-30-28(32)17-46-47-30)34(42)37(27)52(41(40)54)39-35(22(2)3)44-21-45-36(39)23(4)5;1-9-27(48)45-16-22-15-44(8)36-34(46(22)14-21(45)7)23-12-25(39)29(28-20(6)10-11-26-24(28)13-42-43-26)30(38)33(23)47(37(36)49)35-31(18(2)3)40-17-41-32(35)19(4)5;1-8-25(47)44-14-24-35(48)42-31-33(45(24)13-19(44)7)20-11-22(38)27(26-18(6)9-10-23-21(26)12-41-43-23)28(37)32(20)46(36(31)49)34-29(16(2)3)39-15-40-30(34)17(4)5;1-8-26(47)44-15-21-12-39-32-34(45(21)14-20(44)7)22-11-24(38)28(27-19(6)9-10-25-23(27)13-42-43-25)29(37)33(22)46(36(32)48)35-30(17(2)3)40-16-41-31(35)18(4)5/h10,12-13,16-17,21-23,25-26H,1,11,14-15,18-20H2,2-9H3,(H,46,47);9-13,17-19,21-22H,1,14-16H2,2-8H3,(H,42,43);8-12,15-17,19,24H,1,13-14H2,2-7H3,(H,41,43)(H,42,48);8-11,13,16-18,20-21,39H,1,12,14-15H2,2-7H3,(H,42,43)
InChIKeyKCYZWCSLNBLKDA-UHFFFAOYSA-N
MW2789.98 g/mol
LogP26.65
Rot. Bonds24

About 14-chloro-9-[3-(dimethylamino)propyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

14-chloro-9-[3-(dimethylamino)propyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 167603981) has the molecular formula C150H163Cl4F4N33O9 and a molecular weight of 2789.98 g/mol. Its IUPAC name is 14-chloro-9-[3-(dimethylamino)propyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

Molecular Properties

Compound Name14-chloro-9-[3-(dimethylamino)propyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
PubChem CID167603981
Molecular FormulaC150H163Cl4F4N33O9
Molecular Weight2789.98 g/mol
Exact Mass2786.20
IUPAC Name14-chloro-9-[3-(dimethylamino)propyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
SMILESC=CC(=O)N1CC2C(=O)Nc3c(c4cc(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CN(C)c3c(c4cc(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CN(CCCN(C)C)c3c(c4cc(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CNc3c(c4cc(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C41H49ClFN9O2.C37H40ClFN8O2.C36H36ClFN8O3.C36H38ClFN8O2/c1-10-31(53)50-20-26-19-49(15-11-14-48(8)9)40-38(51(26)18-25(50)7)27-16-29(43)33(32-24(6)12-13-30-28(32)17-46-47-30)34(42)37(27)52(41(40)54)39-35(22(2)3)44-21-45-36(39)23(4)5;1-9-27(48)45-16-22-15-44(8)36-34(46(22)14-21(45)7)23-12-25(39)29(28-20(6)10-11-26-24(28)13-42-43-26)30(38)33(23)47(37(36)49)35-31(18(2)3)40-17-41-32(35)19(4)5;1-8-25(47)44-14-24-35(48)42-31-33(45(24)13-19(44)7)20-11-22(38)27(26-18(6)9-10-23-21(26)12-41-43-23)28(37)32(20)46(36(31)49)34-29(16(2)3)39-15-40-30(34)17(4)5;1-8-26(47)44-15-21-12-39-32-34(45(21)14-20(44)7)22-11-24(38)28(27-19(6)9-10-25-23(27)13-42-43-25)29(37)33(22)46(36(32)48)35-30(17(2)3)40-16-41-31(35)18(4)5/h10,12-13,16-17,21-23,25-26H,1,11,14-15,18-20H2,2-9H3,(H,46,47);9-13,17-19,21-22H,1,14-16H2,2-8H3,(H,42,43);8-12,15-17,19,24H,1,13-14H2,2-7H3,(H,41,43)(H,42,48);8-11,13,16-18,20-21,39H,1,12,14-15H2,2-7H3,(H,42,43)
InChIKeyKCYZWCSLNBLKDA-UHFFFAOYSA-N
XLogP26.65
TPSA450.89 Ų
H-Bond Donors6
H-Bond Acceptors33
Rotatable Bonds24
Heavy Atoms200
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002789.98
LogP ≤ 526.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze 14-chloro-9-[3-(dimethylamino)propyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-chloro-9-[3-(dimethylamino)propyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The IUPAC name of 14-chloro-9-[3-(dimethylamino)propyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 167603981) is 14-chloro-9-[3-(dimethylamino)propyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.
What is the SMILES notation for 14-chloro-9-[3-(dimethylamino)propyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The canonical SMILES for 14-chloro-9-[3-(dimethylamino)propyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is C=CC(=O)N1CC2C(=O)Nc3c(c4cc(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CN(C)c3c(c4cc(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CN(CCCN(C)C)c3c(c4cc(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CNc3c(c4cc(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.
What is the InChIKey of 14-chloro-9-[3-(dimethylamino)propyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The InChIKey is KCYZWCSLNBLKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49ClFN9O2.C37H40ClFN8O2.C36H36ClFN8O3.C36H38ClFN8O2/c1-10-31(53)50-20-26-19-49(15-11-14-48(8)9)40-38(51(26)18-25(50)7)27-16-29(43)33(32-24(6)12-13-30-28(32)17-46-47-30)34(42)37(27)52(41(40)54)39-35(22(2)3)44-21-45-36(39)23(4)5;1-9-27(48)45-16-22-15-44(8)36-34(46(22)14-21(45)7)23-12-25(39)29(28-20(6)10-11-26-24(28)13-42-43-26)30(38)33(23)47(37(36)49)35-31(18(2)3)40-17-41-32(35)19(4)5;1-8-25(47)44-14-24-35(48)42-31-33(45(24)13-19(44)7)20-11-22(38)27(26-18(6)9-10-23-21(26)12-41-43-23)28(37)32(20)46(36(31)49)34-29(16(2)3)39-15-40-30(34)17(4)5;1-8-26(47)44-15-21-12-39-32-34(45(21)14-20(44)7)22-11-24(38)28(27-19(6)9-10-25-23(27)13-42-43-25)29(37)33(22)46(36(32)48)35-30(17(2)3)40-16-41-31(35)18(4)5/h10,12-13,16-17,21-23,25-26H,1,11,14-15,18-20H2,2-9H3,(H,46,47);9-13,17-19,21-22H,1,14-16H2,2-8H3,(H,42,43);8-12,15-17,19,24H,1,13-14H2,2-7H3,(H,41,43)(H,42,48);8-11,13,16-18,20-21,39H,1,12,14-15H2,2-7H3,(H,42,43).
What are the key properties of 14-chloro-9-[3-(dimethylamino)propyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
14-chloro-9-[3-(dimethylamino)propyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one has a molecular weight of 2789.98 g/mol, XLogP of 26.65, 24 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-9-[3-(dimethylamino)propyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 167603981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).