7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-isocyano-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;bis(3-fluoro-7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide)
C231H244F15N57O29 — CID 158227881
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-isocyano-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;bis(3-fluoro-7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide)
SMILESCC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(C(F)(F)F)cc4)nc4ncnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(C(F)(F)F)c4)nc4ncnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)cc4)nc4ncnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)nc4ncnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4cccc(F)c4)nc4ncnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccnc(F)c4)nc4ncnn34)(CC1)CC2.CC12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)nc4c(F)cnn34)(CC1)CC2.CC12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)nc4c(F)cnn34)(CC1)CC2.[C-]#[N+]c1cc(CNC(=O)c2cc(C(=O)NCC34CCC(C(C)=O)(CC3)CC4)n3ncnc3n2)ccn1
InChIInChI=1S/2C27H29FN6O4.C26H26F4N6O3.2C26H27F3N6O3.2C25H27FN6O3.C25H26N8O3.C24H26FN7O3/c2*1-26-4-7-27(8-5-26,9-6-26)15-30-25(37)20-11-19(33-23-17(28)13-31-34(20)23)24(36)29-12-16-2-3-21-18(10-16)32-22(35)14-38-21;1-15(37)25-7-4-24(5-8-25,6-9-25)13-32-22(39)20-11-19(35-23-33-14-34-36(20)23)21(38)31-12-16-2-3-18(27)17(10-16)26(28,29)30;1-16(36)25-9-6-24(7-10-25,8-11-25)14-31-22(38)20-12-19(34-23-32-15-33-35(20)23)21(37)30-13-17-2-4-18(5-3-17)26(27,28)29;1-16(36)25-8-5-24(6-9-25,7-10-25)14-31-22(38)20-12-19(34-23-32-15-33-35(20)23)21(37)30-13-17-3-2-4-18(11-17)26(27,28)29;1-16(33)25-9-6-24(7-10-25,8-11-25)14-28-22(35)20-12-19(31-23-29-15-30-32(20)23)21(34)27-13-17-2-4-18(26)5-3-17;1-16(33)25-8-5-24(6-9-25,7-10-25)14-28-22(35)20-12-19(31-23-29-15-30-32(20)23)21(34)27-13-17-3-2-4-18(26)11-17;1-16(34)25-7-4-24(5-8-25,6-9-25)14-29-22(36)19-12-18(32-23-30-15-31-33(19)23)21(35)28-13-17-3-10-27-20(11-17)26-2;1-15(33)24-6-3-23(4-7-24,5-8-24)13-28-21(35)18-11-17(31-22-29-14-30-32(18)22)20(34)27-12-16-2-9-26-19(25)10-16/h2*2-3,10-11,13H,4-9,12,14-15H2,1H3,(H,29,36)(H,30,37)(H,32,35);2-3,10-11,14H,4-9,12-13H2,1H3,(H,31,38)(H,32,39);2-5,12,15H,6-11,13-14H2,1H3,(H,30,37)(H,31,38);2-4,11-12,15H,5-10,13-14H2,1H3,(H,30,37)(H,31,38);2-5,12,15H,6-11,13-14H2,1H3,(H,27,34)(H,28,35);2-4,11-12,15H,5-10,13-14H2,1H3,(H,27,34)(H,28,35);3,10-12,15H,4-9,13-14H2,1H3,(H,28,35)(H,29,36);2,9-11,14H,3-8,12-13H2,1H3,(H,27,34)(H,28,35)
InChIKeyGEAHSRWBKOLQIT-UHFFFAOYSA-N
MW4567.83 g/mol
LogP28.39
Rot. Bonds61
About 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-isocyano-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;bis(3-fluoro-7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide)
7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-isocyano-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;bis(3-fluoro-7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide) (PubChem CID 158227881) has the molecular formula C231H244F15N57O29 and a molecular weight of 4567.83 g/mol. Its IUPAC name is 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-isocyano-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;bis(3-fluoro-7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide).
Molecular Properties
| Compound Name | 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-isocyano-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;bis(3-fluoro-7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide) |
|---|---|
| PubChem CID | 158227881 |
| Molecular Formula | C231H244F15N57O29 |
| Molecular Weight | 4567.83 g/mol |
| Exact Mass | 4564.91 |
| IUPAC Name | 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-isocyano-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;bis(3-fluoro-7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide) |
| SMILES | CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(C(F)(F)F)cc4)nc4ncnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(C(F)(F)F)c4)nc4ncnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)cc4)nc4ncnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)nc4ncnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4cccc(F)c4)nc4ncnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccnc(F)c4)nc4ncnn34)(CC1)CC2.CC12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)nc4c(F)cnn34)(CC1)CC2.CC12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)nc4c(F)cnn34)(CC1)CC2.[C-]#[N+]c1cc(CNC(=O)c2cc(C(=O)NCC34CCC(C(C)=O)(CC3)CC4)n3ncnc3n2)ccn1 |
| InChI | InChI=1S/2C27H29FN6O4.C26H26F4N6O3.2C26H27F3N6O3.2C25H27FN6O3.C25H26N8O3.C24H26FN7O3/c2*1-26-4-7-27(8-5-26,9-6-26)15-30-25(37)20-11-19(33-23-17(28)13-31-34(20)23)24(36)29-12-16-2-3-21-18(10-16)32-22(35)14-38-21;1-15(37)25-7-4-24(5-8-25,6-9-25)13-32-22(39)20-11-19(35-23-33-14-34-36(20)23)21(38)31-12-16-2-3-18(27)17(10-16)26(28,29)30;1-16(36)25-9-6-24(7-10-25,8-11-25)14-31-22(38)20-12-19(34-23-32-15-33-35(20)23)21(37)30-13-17-2-4-18(5-3-17)26(27,28)29;1-16(36)25-8-5-24(6-9-25,7-10-25)14-31-22(38)20-12-19(34-23-32-15-33-35(20)23)21(37)30-13-17-3-2-4-18(11-17)26(27,28)29;1-16(33)25-9-6-24(7-10-25,8-11-25)14-28-22(35)20-12-19(31-23-29-15-30-32(20)23)21(34)27-13-17-2-4-18(26)5-3-17;1-16(33)25-8-5-24(6-9-25,7-10-25)14-28-22(35)20-12-19(31-23-29-15-30-32(20)23)21(34)27-13-17-3-2-4-18(26)11-17;1-16(34)25-7-4-24(5-8-25,6-9-25)14-29-22(36)19-12-18(32-23-30-15-31-33(19)23)21(35)28-13-17-3-10-27-20(11-17)26-2;1-15(33)24-6-3-23(4-7-24,5-8-24)13-28-21(35)18-11-17(31-22-29-14-30-32(18)22)20(34)27-12-16-2-9-26-19(25)10-16/h2*2-3,10-11,13H,4-9,12,14-15H2,1H3,(H,29,36)(H,30,37)(H,32,35);2-3,10-11,14H,4-9,12-13H2,1H3,(H,31,38)(H,32,39);2-5,12,15H,6-11,13-14H2,1H3,(H,30,37)(H,31,38);2-4,11-12,15H,5-10,13-14H2,1H3,(H,30,37)(H,31,38);2-5,12,15H,6-11,13-14H2,1H3,(H,27,34)(H,28,35);2-4,11-12,15H,5-10,13-14H2,1H3,(H,27,34)(H,28,35);3,10-12,15H,4-9,13-14H2,1H3,(H,28,35)(H,29,36);2,9-11,14H,3-8,12-13H2,1H3,(H,27,34)(H,28,35) |
| InChIKey | GEAHSRWBKOLQIT-UHFFFAOYSA-N |
| XLogP | 28.39 |
| TPSA | 1112.03 Ų |
| H-Bond Donors | 20 |
| H-Bond Acceptors | 65 |
| Rotatable Bonds | 61 |
| Heavy Atoms | 332 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4567.83 |
| LogP ≤ 5 | 28.39 |
| H-Bond Donors ≤ 5 | 20 |
| H-Bond Acceptors ≤ 10 | 65 |
Frequently Asked Questions
What is the IUPAC name of 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-isocyano-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;bis(3-fluoro-7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide)?
The IUPAC name of 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-isocyano-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;bis(3-fluoro-7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide) (CID 158227881) is 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-isocyano-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;bis(3-fluoro-7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide).
What is the SMILES notation for 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-isocyano-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;bis(3-fluoro-7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide)?
The canonical SMILES for 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-isocyano-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;bis(3-fluoro-7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide) is CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(C(F)(F)F)cc4)nc4ncnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(C(F)(F)F)c4)nc4ncnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)cc4)nc4ncnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)nc4ncnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4cccc(F)c4)nc4ncnn34)(CC1)CC2.CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccnc(F)c4)nc4ncnn34)(CC1)CC2.CC12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)nc4c(F)cnn34)(CC1)CC2.CC12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)nc4c(F)cnn34)(CC1)CC2.[C-]#[N+]c1cc(CNC(=O)c2cc(C(=O)NCC34CCC(C(C)=O)(CC3)CC4)n3ncnc3n2)ccn1.
What is the InChIKey of 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-isocyano-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;bis(3-fluoro-7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide)?
The InChIKey is GEAHSRWBKOLQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H29FN6O4.C26H26F4N6O3.2C26H27F3N6O3.2C25H27FN6O3.C25H26N8O3.C24H26FN7O3/c2*1-26-4-7-27(8-5-26,9-6-26)15-30-25(37)20-11-19(33-23-17(28)13-31-34(20)23)24(36)29-12-16-2-3-21-18(10-16)32-22(35)14-38-21;1-15(37)25-7-4-24(5-8-25,6-9-25)13-32-22(39)20-11-19(35-23-33-14-34-36(20)23)21(38)31-12-16-2-3-18(27)17(10-16)26(28,29)30;1-16(36)25-9-6-24(7-10-25,8-11-25)14-31-22(38)20-12-19(34-23-32-15-33-35(20)23)21(37)30-13-17-2-4-18(5-3-17)26(27,28)29;1-16(36)25-8-5-24(6-9-25,7-10-25)14-31-22(38)20-12-19(34-23-32-15-33-35(20)23)21(37)30-13-17-3-2-4-18(11-17)26(27,28)29;1-16(33)25-9-6-24(7-10-25,8-11-25)14-28-22(35)20-12-19(31-23-29-15-30-32(20)23)21(34)27-13-17-2-4-18(26)5-3-17;1-16(33)25-8-5-24(6-9-25,7-10-25)14-28-22(35)20-12-19(31-23-29-15-30-32(20)23)21(34)27-13-17-3-2-4-18(26)11-17;1-16(34)25-7-4-24(5-8-25,6-9-25)14-29-22(36)19-12-18(32-23-30-15-31-33(19)23)21(35)28-13-17-3-10-27-20(11-17)26-2;1-15(33)24-6-3-23(4-7-24,5-8-24)13-28-21(35)18-11-17(31-22-29-14-30-32(18)22)20(34)27-12-16-2-9-26-19(25)10-16/h2*2-3,10-11,13H,4-9,12,14-15H2,1H3,(H,29,36)(H,30,37)(H,32,35);2-3,10-11,14H,4-9,12-13H2,1H3,(H,31,38)(H,32,39);2-5,12,15H,6-11,13-14H2,1H3,(H,30,37)(H,31,38);2-4,11-12,15H,5-10,13-14H2,1H3,(H,30,37)(H,31,38);2-5,12,15H,6-11,13-14H2,1H3,(H,27,34)(H,28,35);2-4,11-12,15H,5-10,13-14H2,1H3,(H,27,34)(H,28,35);3,10-12,15H,4-9,13-14H2,1H3,(H,28,35)(H,29,36);2,9-11,14H,3-8,12-13H2,1H3,(H,27,34)(H,28,35).
What are the key properties of 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-isocyano-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;bis(3-fluoro-7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide)?
7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-isocyano-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;bis(3-fluoro-7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide) has a molecular weight of 4567.83 g/mol, XLogP of 28.39, 61 rotatable bonds, 20 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-isocyano-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;bis(3-fluoro-7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide) is sourced from PubChem (CID 158227881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158227881 — identifiers, structure, computed properties (public domain)
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