4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-methoxyphenyl]methyl]-2H-phthalazin-1-one;4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one;4-[[3-[4-(2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one
C82H70F6N20O8 — CID 158855511
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-methoxyphenyl]methyl]-2H-phthalazin-1-one;4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one;4-[[3-[4-(2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESCOc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(c2cc3nc[nH]c3cn2)CC1.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1C(F)(F)F)N1CCN(c2cc3nc[nH]c3cn2)CC1.O=C1Cc2nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4C(F)(F)F)CC3)ccc2N1
InChIInChI=1S/C28H23F3N6O3.C27H22F3N7O2.C27H25N7O3/c29-28(30,31)20-6-5-16(14-22-17-3-1-2-4-18(17)26(39)35-34-22)13-19(20)27(40)37-11-9-36(10-12-37)24-8-7-21-23(32-24)15-25(38)33-21;28-27(29,30)20-6-5-16(12-21-17-3-1-2-4-18(17)25(38)35-34-21)11-19(20)26(39)37-9-7-36(8-10-37)24-13-22-23(14-31-24)33-15-32-22;1-37-24-7-6-17(13-21-18-4-2-3-5-19(18)26(35)32-31-21)12-20(24)27(36)34-10-8-33(9-11-34)25-14-22-23(15-28-25)30-16-29-22/h1-8,13H,9-12,14-15H2,(H,33,38)(H,35,39);1-6,11,13-15H,7-10,12H2,(H,32,33)(H,35,38);2-7,12,14-16H,8-11,13H2,1H3,(H,29,30)(H,32,35)
InChIKeyIZZOYPWWABQFKF-UHFFFAOYSA-N
MW1577.58 g/mol
LogP9.91
Rot. Bonds13
About 4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-methoxyphenyl]methyl]-2H-phthalazin-1-one;4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one;4-[[3-[4-(2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one
4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-methoxyphenyl]methyl]-2H-phthalazin-1-one;4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one;4-[[3-[4-(2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 158855511) has the molecular formula C82H70F6N20O8 and a molecular weight of 1577.58 g/mol. Its IUPAC name is 4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-methoxyphenyl]methyl]-2H-phthalazin-1-one;4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one;4-[[3-[4-(2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one.
Molecular Properties
| Compound Name | 4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-methoxyphenyl]methyl]-2H-phthalazin-1-one;4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one;4-[[3-[4-(2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one |
|---|---|
| PubChem CID | 158855511 |
| Molecular Formula | C82H70F6N20O8 |
| Molecular Weight | 1577.58 g/mol |
| Exact Mass | 1576.56 |
| IUPAC Name | 4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-methoxyphenyl]methyl]-2H-phthalazin-1-one;4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one;4-[[3-[4-(2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one |
| SMILES | COc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(c2cc3nc[nH]c3cn2)CC1.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1C(F)(F)F)N1CCN(c2cc3nc[nH]c3cn2)CC1.O=C1Cc2nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4C(F)(F)F)CC3)ccc2N1 |
| InChI | InChI=1S/C28H23F3N6O3.C27H22F3N7O2.C27H25N7O3/c29-28(30,31)20-6-5-16(14-22-17-3-1-2-4-18(17)26(39)35-34-22)13-19(20)27(40)37-11-9-36(10-12-37)24-8-7-21-23(32-24)15-25(38)33-21;28-27(29,30)20-6-5-16(12-21-17-3-1-2-4-18(17)25(38)35-34-21)11-19(20)26(39)37-9-7-36(8-10-37)24-13-22-23(14-31-24)33-15-32-22;1-37-24-7-6-17(13-21-18-4-2-3-5-19(18)26(35)32-31-21)12-20(24)27(36)34-10-8-33(9-11-34)25-14-22-23(15-28-25)30-16-29-22/h1-8,13H,9-12,14-15H2,(H,33,38)(H,35,39);1-6,11,13-15H,7-10,12H2,(H,32,33)(H,35,38);2-7,12,14-16H,8-11,13H2,1H3,(H,29,30)(H,32,35) |
| InChIKey | IZZOYPWWABQFKF-UHFFFAOYSA-N |
| XLogP | 9.91 |
| TPSA | 342.26 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 116 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1577.58 |
| LogP ≤ 5 | 9.91 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 19 |
Frequently Asked Questions
What is the IUPAC name of 4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-methoxyphenyl]methyl]-2H-phthalazin-1-one;4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one;4-[[3-[4-(2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-methoxyphenyl]methyl]-2H-phthalazin-1-one;4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one;4-[[3-[4-(2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one (CID 158855511) is 4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-methoxyphenyl]methyl]-2H-phthalazin-1-one;4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one;4-[[3-[4-(2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-methoxyphenyl]methyl]-2H-phthalazin-1-one;4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one;4-[[3-[4-(2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-methoxyphenyl]methyl]-2H-phthalazin-1-one;4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one;4-[[3-[4-(2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one is COc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(c2cc3nc[nH]c3cn2)CC1.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1C(F)(F)F)N1CCN(c2cc3nc[nH]c3cn2)CC1.O=C1Cc2nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4C(F)(F)F)CC3)ccc2N1.
What is the InChIKey of 4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-methoxyphenyl]methyl]-2H-phthalazin-1-one;4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one;4-[[3-[4-(2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is IZZOYPWWABQFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O3.C27H22F3N7O2.C27H25N7O3/c29-28(30,31)20-6-5-16(14-22-17-3-1-2-4-18(17)26(39)35-34-22)13-19(20)27(40)37-11-9-36(10-12-37)24-8-7-21-23(32-24)15-25(38)33-21;28-27(29,30)20-6-5-16(12-21-17-3-1-2-4-18(17)25(38)35-34-21)11-19(20)26(39)37-9-7-36(8-10-37)24-13-22-23(14-31-24)33-15-32-22;1-37-24-7-6-17(13-21-18-4-2-3-5-19(18)26(35)32-31-21)12-20(24)27(36)34-10-8-33(9-11-34)25-14-22-23(15-28-25)30-16-29-22/h1-8,13H,9-12,14-15H2,(H,33,38)(H,35,39);1-6,11,13-15H,7-10,12H2,(H,32,33)(H,35,38);2-7,12,14-16H,8-11,13H2,1H3,(H,29,30)(H,32,35).
What are the key properties of 4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-methoxyphenyl]methyl]-2H-phthalazin-1-one;4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one;4-[[3-[4-(2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-methoxyphenyl]methyl]-2H-phthalazin-1-one;4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one;4-[[3-[4-(2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 1577.58 g/mol, XLogP of 9.91, 13 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-methoxyphenyl]methyl]-2H-phthalazin-1-one;4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one;4-[[3-[4-(2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 158855511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158855511 — identifiers, structure, computed properties (public domain)
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