C168H144Cl5F15N44O11 — CID 160709508
1-[4-[6-chloro-7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[5-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propylamino]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;N-[4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-N-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propyl]-1H-indazol-5-amine;N-[4-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 160709508) has the molecular formula C168H144Cl5F15N44O11 and a molecular weight of 3417.53 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[5-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propylamino]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;N-[4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-N-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propyl]-1H-indazol-5-amine;N-[4-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
| Compound Name | 1-[4-[6-chloro-7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[5-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propylamino]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;N-[4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-N-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propyl]-1H-indazol-5-amine;N-[4-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide |
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| PubChem CID | 160709508 |
| Molecular Formula | C168H144Cl5F15N44O11 |
| Molecular Weight | 3417.53 g/mol |
| Exact Mass | 3413.03 |
| IUPAC Name | 1-[4-[6-chloro-7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[5-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propylamino]-1H-indazol-4-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;N-[4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;4-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-N-[3-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]propyl]-1H-indazol-5-amine;N-[4-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide |
| SMILES | C=CC(=O)N1CCN(c2ncnc3cc(-c4c(NC(=O)c5cnn(-c6ccc(OC)cc6)c5C(F)(F)F)ccc5[nH]ncc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4c(NCCCc5cnn(-c6ccc(OC)cc6)c5C(F)(F)F)ccc5[nH]ncc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4c(OCc5cnn(-c6ccc(OC)cc6)c5C(F)(F)F)ccc5[nH]ncc45)c(Cl)cc23)CC1.COc1ccc(-n2ncc(C(=O)Nc3ccc4[nH]ncc4c3-c3cc4ncnc(N5CCNCC5)c4cc3Cl)c2C(F)(F)F)cc1.COc1ccc(-n2ncc(CCCNc3ccc4[nH]ncc4c3-c3cc4ncnc(N5CCNCC5)c4cc3Cl)c2C(F)(F)F)cc1 |
| InChI | InChI=1S/C36H33ClF3N9O2.C34H27ClF3N9O3.C34H28ClF3N8O3.C33H31ClF3N9O.C31H25ClF3N9O2/c1-3-32(50)47-13-15-48(16-14-47)35-26-17-28(37)25(18-31(26)42-21-43-35)33-27-20-44-46-29(27)10-11-30(33)41-12-4-5-22-19-45-49(34(22)36(38,39)40)23-6-8-24(51-2)9-7-23;1-3-29(48)45-10-12-46(13-11-45)32-22-14-25(35)21(15-28(22)39-18-40-32)30-23-16-41-44-26(23)8-9-27(30)43-33(49)24-17-42-47(31(24)34(36,37)38)19-4-6-20(50-2)7-5-19;1-3-30(47)44-10-12-45(13-11-44)33-24-14-26(35)23(15-28(24)39-19-40-33)31-25-17-41-43-27(25)8-9-29(31)49-18-20-16-42-46(32(20)34(36,37)38)21-4-6-22(48-2)7-5-21;1-47-22-6-4-21(5-7-22)46-31(33(35,36)37)20(17-43-46)3-2-10-39-28-9-8-27-25(18-42-44-27)30(28)23-16-29-24(15-26(23)34)32(41-19-40-29)45-13-11-38-12-14-45;1-46-18-4-2-17(3-5-18)44-28(31(33,34)35)22(15-40-44)30(45)41-25-7-6-24-21(14-39-42-24)27(25)19-13-26-20(12-23(19)32)29(38-16-37-26)43-10-8-36-9-11-43/h3,6-11,17-21,41H,1,4-5,12-16H2,2H3,(H,44,46);3-9,14-18H,1,10-13H2,2H3,(H,41,44)(H,43,49);3-9,14-17,19H,1,10-13,18H2,2H3,(H,41,43);4-9,15-19,38-39H,2-3,10-14H2,1H3,(H,42,44);2-7,12-16,36H,8-11H2,1H3,(H,39,42)(H,41,45) |
| InChIKey | RRQXZILUSCWNHH-UHFFFAOYSA-N |
| XLogP | 31.69 |
| TPSA | 600.23 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 45 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 243 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3417.53 |
| LogP ≤ 5 | 31.69 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 45 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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