6-N-(azetidin-3-yl)-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-[3-(dimethylamino)propyl]pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-hydroxyethyl)pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-piperidin-4-ylpyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide
C130H120Cl6F18N46O19S6 — CID 158511824
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-N-(azetidin-3-yl)-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-[3-(dimethylamino)propyl]pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-hydroxyethyl)pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-piperidin-4-ylpyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide
SMILESCC(NC(=O)c1cc(C(=O)NC2CCNCC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(C(=O)NC2CNC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(C(=O)NCCCN(C)C)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(C(=O)NCCN2CCCCC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(C(=O)NCCO)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(C(N)=O)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C25H26ClF3N8O3S.C23H22ClF3N8O3S.C23H24ClF3N8O3S.C21H18ClF3N8O3S.C20H17ClF3N7O4S.C18H13ClF3N7O3S/c1-14(24-32-12-19(41-24)23(40)36-20-9-15(25(27,28)29)16(26)11-31-20)35-22(39)18-10-17(33-13-34-18)21(38)30-5-8-37-6-3-2-4-7-37;1-11(33-19(36)15-7-16(32-10-31-15)20(37)34-12-2-4-28-5-3-12)22-30-9-17(39-22)21(38)35-18-6-13(23(25,26)27)14(24)8-29-18;1-12(33-20(37)16-8-15(31-11-32-16)19(36)28-5-4-6-35(2)3)22-30-10-17(39-22)21(38)34-18-7-13(23(25,26)27)14(24)9-29-18;1-9(31-17(34)13-3-14(30-8-29-13)18(35)32-10-4-26-5-10)20-28-7-15(37-20)19(36)33-16-2-11(21(23,24)25)12(22)6-27-16;1-9(30-17(34)13-5-12(28-8-29-13)16(33)25-2-3-32)19-27-7-14(36-19)18(35)31-15-4-10(20(22,23)24)11(21)6-26-15;1-7(28-15(31)11-3-10(14(23)30)26-6-27-11)17-25-5-12(33-17)16(32)29-13-2-8(18(20,21)22)9(19)4-24-13/h9-14H,2-8H2,1H3,(H,30,38)(H,35,39)(H,31,36,40);6-12,28H,2-5H2,1H3,(H,33,36)(H,34,37)(H,29,35,38);7-12H,4-6H2,1-3H3,(H,28,36)(H,33,37)(H,29,34,38);2-3,6-10,26H,4-5H2,1H3,(H,31,34)(H,32,35)(H,27,33,36);4-9,32H,2-3H2,1H3,(H,25,33)(H,30,34)(H,26,31,35);2-7H,1H3,(H2,23,30)(H,28,31)(H,24,29,32)
InChIKeyHLDQNGUTIWFMQI-UHFFFAOYSA-N
MW3377.78 g/mol
LogP18.36
Rot. Bonds47
About 6-N-(azetidin-3-yl)-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-[3-(dimethylamino)propyl]pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-hydroxyethyl)pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-piperidin-4-ylpyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide
6-N-(azetidin-3-yl)-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-[3-(dimethylamino)propyl]pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-hydroxyethyl)pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-piperidin-4-ylpyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide (PubChem CID 158511824) has the molecular formula C130H120Cl6F18N46O19S6 and a molecular weight of 3377.78 g/mol. Its IUPAC name is 6-N-(azetidin-3-yl)-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-[3-(dimethylamino)propyl]pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-hydroxyethyl)pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-piperidin-4-ylpyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide.
Molecular Properties
| Compound Name | 6-N-(azetidin-3-yl)-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-[3-(dimethylamino)propyl]pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-hydroxyethyl)pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-piperidin-4-ylpyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide |
|---|---|
| PubChem CID | 158511824 |
| Molecular Formula | C130H120Cl6F18N46O19S6 |
| Molecular Weight | 3377.78 g/mol |
| Exact Mass | 3372.60 |
| IUPAC Name | 6-N-(azetidin-3-yl)-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-[3-(dimethylamino)propyl]pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-hydroxyethyl)pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-piperidin-4-ylpyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide |
| SMILES | CC(NC(=O)c1cc(C(=O)NC2CCNCC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(C(=O)NC2CNC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(C(=O)NCCCN(C)C)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(C(=O)NCCN2CCCCC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(C(=O)NCCO)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(C(N)=O)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1 |
| InChI | InChI=1S/C25H26ClF3N8O3S.C23H22ClF3N8O3S.C23H24ClF3N8O3S.C21H18ClF3N8O3S.C20H17ClF3N7O4S.C18H13ClF3N7O3S/c1-14(24-32-12-19(41-24)23(40)36-20-9-15(25(27,28)29)16(26)11-31-20)35-22(39)18-10-17(33-13-34-18)21(38)30-5-8-37-6-3-2-4-7-37;1-11(33-19(36)15-7-16(32-10-31-15)20(37)34-12-2-4-28-5-3-12)22-30-9-17(39-22)21(38)35-18-6-13(23(25,26)27)14(24)8-29-18;1-12(33-20(37)16-8-15(31-11-32-16)19(36)28-5-4-6-35(2)3)22-30-10-17(39-22)21(38)34-18-7-13(23(25,26)27)14(24)9-29-18;1-9(31-17(34)13-3-14(30-8-29-13)18(35)32-10-4-26-5-10)20-28-7-15(37-20)19(36)33-16-2-11(21(23,24)25)12(22)6-27-16;1-9(30-17(34)13-5-12(28-8-29-13)16(33)25-2-3-32)19-27-7-14(36-19)18(35)31-15-4-10(20(22,23)24)11(21)6-26-15;1-7(28-15(31)11-3-10(14(23)30)26-6-27-11)17-25-5-12(33-17)16(32)29-13-2-8(18(20,21)22)9(19)4-24-13/h9-14H,2-8H2,1H3,(H,30,38)(H,35,39)(H,31,36,40);6-12,28H,2-5H2,1H3,(H,33,36)(H,34,37)(H,29,35,38);7-12H,4-6H2,1-3H3,(H,28,36)(H,33,37)(H,29,34,38);2-3,6-10,26H,4-5H2,1H3,(H,31,34)(H,32,35)(H,27,33,36);4-9,32H,2-3H2,1H3,(H,25,33)(H,30,34)(H,26,31,35);2-7H,1H3,(H2,23,30)(H,28,31)(H,24,29,32) |
| InChIKey | HLDQNGUTIWFMQI-UHFFFAOYSA-N |
| XLogP | 18.36 |
| TPSA | 897.92 Ų |
| H-Bond Donors | 21 |
| H-Bond Acceptors | 53 |
| Rotatable Bonds | 47 |
| Heavy Atoms | 225 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3377.78 |
| LogP ≤ 5 | 18.36 |
| H-Bond Donors ≤ 5 | 21 |
| H-Bond Acceptors ≤ 10 | 53 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 6-N-(azetidin-3-yl)-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-[3-(dimethylamino)propyl]pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-hydroxyethyl)pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-piperidin-4-ylpyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 6-N-(azetidin-3-yl)-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-[3-(dimethylamino)propyl]pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-hydroxyethyl)pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-piperidin-4-ylpyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide (CID 158511824) is 6-N-(azetidin-3-yl)-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-[3-(dimethylamino)propyl]pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-hydroxyethyl)pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-piperidin-4-ylpyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 6-N-(azetidin-3-yl)-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-[3-(dimethylamino)propyl]pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-hydroxyethyl)pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-piperidin-4-ylpyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 6-N-(azetidin-3-yl)-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-[3-(dimethylamino)propyl]pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-hydroxyethyl)pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-piperidin-4-ylpyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide is CC(NC(=O)c1cc(C(=O)NC2CCNCC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(C(=O)NC2CNC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(C(=O)NCCCN(C)C)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(C(=O)NCCN2CCCCC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(C(=O)NCCO)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(C(N)=O)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.
What is the InChIKey of 6-N-(azetidin-3-yl)-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-[3-(dimethylamino)propyl]pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-hydroxyethyl)pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-piperidin-4-ylpyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is HLDQNGUTIWFMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N8O3S.C23H22ClF3N8O3S.C23H24ClF3N8O3S.C21H18ClF3N8O3S.C20H17ClF3N7O4S.C18H13ClF3N7O3S/c1-14(24-32-12-19(41-24)23(40)36-20-9-15(25(27,28)29)16(26)11-31-20)35-22(39)18-10-17(33-13-34-18)21(38)30-5-8-37-6-3-2-4-7-37;1-11(33-19(36)15-7-16(32-10-31-15)20(37)34-12-2-4-28-5-3-12)22-30-9-17(39-22)21(38)35-18-6-13(23(25,26)27)14(24)8-29-18;1-12(33-20(37)16-8-15(31-11-32-16)19(36)28-5-4-6-35(2)3)22-30-10-17(39-22)21(38)34-18-7-13(23(25,26)27)14(24)9-29-18;1-9(31-17(34)13-3-14(30-8-29-13)18(35)32-10-4-26-5-10)20-28-7-15(37-20)19(36)33-16-2-11(21(23,24)25)12(22)6-27-16;1-9(30-17(34)13-5-12(28-8-29-13)16(33)25-2-3-32)19-27-7-14(36-19)18(35)31-15-4-10(20(22,23)24)11(21)6-26-15;1-7(28-15(31)11-3-10(14(23)30)26-6-27-11)17-25-5-12(33-17)16(32)29-13-2-8(18(20,21)22)9(19)4-24-13/h9-14H,2-8H2,1H3,(H,30,38)(H,35,39)(H,31,36,40);6-12,28H,2-5H2,1H3,(H,33,36)(H,34,37)(H,29,35,38);7-12H,4-6H2,1-3H3,(H,28,36)(H,33,37)(H,29,34,38);2-3,6-10,26H,4-5H2,1H3,(H,31,34)(H,32,35)(H,27,33,36);4-9,32H,2-3H2,1H3,(H,25,33)(H,30,34)(H,26,31,35);2-7H,1H3,(H2,23,30)(H,28,31)(H,24,29,32).
What are the key properties of 6-N-(azetidin-3-yl)-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-[3-(dimethylamino)propyl]pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-hydroxyethyl)pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-piperidin-4-ylpyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide?
6-N-(azetidin-3-yl)-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-[3-(dimethylamino)propyl]pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-hydroxyethyl)pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-piperidin-4-ylpyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 3377.78 g/mol, XLogP of 18.36, 47 rotatable bonds, 21 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(azetidin-3-yl)-4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-[3-(dimethylamino)propyl]pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-hydroxyethyl)pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-piperidin-4-ylpyrimidine-4,6-dicarboxamide;4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 158511824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158511824 — identifiers, structure, computed properties (public domain)
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