Ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylate;N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
C58H53F6N17O8 — CID 157212075
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylate;N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCCOC(=O)c1cc2c(nc1NC(=O)c1ccc(-n3ccnc3)nn1)CCN(C)C2.COC(=O)c1cc2c(cc1NC(=O)c1ccc(-n3ccnc3)nn1)CCCC2.Cc1ccc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(O)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C20H21N7O3.C20H19N5O3.C18H13F6N5O2/c1-3-30-20(29)14-10-13-11-26(2)8-6-15(13)22-18(14)23-19(28)16-4-5-17(25-24-16)27-9-7-21-12-27;1-28-20(27)15-10-13-4-2-3-5-14(13)11-17(15)22-19(26)16-6-7-18(24-23-16)25-9-8-21-12-25;1-10-2-3-12(11(8-10)16(31,17(19,20)21)18(22,23)24)26-15(30)13-4-5-14(28-27-13)29-7-6-25-9-29/h4-5,7,9-10,12H,3,6,8,11H2,1-2H3,(H,22,23,28);6-12H,2-5H2,1H3,(H,22,26);2-9,31H,1H3,(H,26,30)
InChIKeyARZSGAYYNDTOQQ-UHFFFAOYSA-N
MW1230.16 g/mol
LogP7.59
Rot. Bonds13
About Ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylate;N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
Ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylate;N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate (PubChem CID 157212075) has the molecular formula C58H53F6N17O8 and a molecular weight of 1230.16 g/mol. Its IUPAC name is ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylate;N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate.
Molecular Properties
| Compound Name | Ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylate;N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate |
|---|---|
| PubChem CID | 157212075 |
| Molecular Formula | C58H53F6N17O8 |
| Molecular Weight | 1230.16 g/mol |
| Exact Mass | 1229.42 |
| IUPAC Name | ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylate;N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate |
| SMILES | CCOC(=O)c1cc2c(nc1NC(=O)c1ccc(-n3ccnc3)nn1)CCN(C)C2.COC(=O)c1cc2c(cc1NC(=O)c1ccc(-n3ccnc3)nn1)CCCC2.Cc1ccc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(O)(C(F)(F)F)C(F)(F)F)c1 |
| InChI | InChI=1S/C20H21N7O3.C20H19N5O3.C18H13F6N5O2/c1-3-30-20(29)14-10-13-11-26(2)8-6-15(13)22-18(14)23-19(28)16-4-5-17(25-24-16)27-9-7-21-12-27;1-28-20(27)15-10-13-4-2-3-5-14(13)11-17(15)22-19(26)16-6-7-18(24-23-16)25-9-8-21-12-25;1-10-2-3-12(11(8-10)16(31,17(19,20)21)18(22,23)24)26-15(30)13-4-5-14(28-27-13)29-7-6-25-9-29/h4-5,7,9-10,12H,3,6,8,11H2,1-2H3,(H,22,23,28);6-12H,2-5H2,1H3,(H,22,26);2-9,31H,1H3,(H,26,30) |
| InChIKey | ARZSGAYYNDTOQQ-UHFFFAOYSA-N |
| XLogP | 7.59 |
| TPSA | 307.06 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 89 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1230.16 |
| LogP ≤ 5 | 7.59 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 22 |
Frequently Asked Questions
What is the IUPAC name of Ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylate;N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of Ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylate;N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate (CID 157212075) is ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylate;N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for Ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylate;N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for Ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylate;N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate is CCOC(=O)c1cc2c(nc1NC(=O)c1ccc(-n3ccnc3)nn1)CCN(C)C2.COC(=O)c1cc2c(cc1NC(=O)c1ccc(-n3ccnc3)nn1)CCCC2.Cc1ccc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(O)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of Ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylate;N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The InChIKey is ARZSGAYYNDTOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3.C20H19N5O3.C18H13F6N5O2/c1-3-30-20(29)14-10-13-11-26(2)8-6-15(13)22-18(14)23-19(28)16-4-5-17(25-24-16)27-9-7-21-12-27;1-28-20(27)15-10-13-4-2-3-5-14(13)11-17(15)22-19(26)16-6-7-18(24-23-16)25-9-8-21-12-25;1-10-2-3-12(11(8-10)16(31,17(19,20)21)18(22,23)24)26-15(30)13-4-5-14(28-27-13)29-7-6-25-9-29/h4-5,7,9-10,12H,3,6,8,11H2,1-2H3,(H,22,23,28);6-12H,2-5H2,1H3,(H,22,26);2-9,31H,1H3,(H,26,30).
What are the key properties of Ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylate;N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
Ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylate;N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate has a molecular weight of 1230.16 g/mol, XLogP of 7.59, 13 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylate;N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 157212075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157212075 — identifiers, structure, computed properties (public domain)
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