N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridazin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
C27H28F3N7O4 — CID 121351757
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridazin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
SMILESCC1(C)OC[C@@H](COc2cc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ncc4N4CCCC3C4)cnn2)O1
InChIInChI=1S/C27H28F3N7O4/c1-26(2)40-15-20(41-26)14-39-22-10-18(11-32-35-22)33-25(38)37-19-7-4-8-36(13-19)21-12-31-23(34-24(21)37)16-5-3-6-17(9-16)27(28,29)30/h3,5-6,9-12,19-20H,4,7-8,13-15H2,1-2H3,(H,33,35,38)/t19?,20-/m1/s1
InChIKeyYLLPKXBZGMUUFR-GFOWMXPYSA-N
MW571.56 g/mol
LogP4.50
Rot. Bonds5
About N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridazin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridazin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (PubChem CID 121351757) has the molecular formula C27H28F3N7O4 and a molecular weight of 571.56 g/mol. Its IUPAC name is N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridazin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.
Molecular Properties
| Compound Name | N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridazin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide |
|---|---|
| PubChem CID | 121351757 |
| Molecular Formula | C27H28F3N7O4 |
| Molecular Weight | 571.56 g/mol |
| Exact Mass | 571.22 |
| IUPAC Name | N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridazin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide |
| SMILES | CC1(C)OC[C@@H](COc2cc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ncc4N4CCCC3C4)cnn2)O1 |
| InChI | InChI=1S/C27H28F3N7O4/c1-26(2)40-15-20(41-26)14-39-22-10-18(11-32-35-22)33-25(38)37-19-7-4-8-36(13-19)21-12-31-23(34-24(21)37)16-5-3-6-17(9-16)27(28,29)30/h3,5-6,9-12,19-20H,4,7-8,13-15H2,1-2H3,(H,33,35,38)/t19?,20-/m1/s1 |
| InChIKey | YLLPKXBZGMUUFR-GFOWMXPYSA-N |
| XLogP | 4.50 |
| TPSA | 114.83 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 41 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 571.56 |
| LogP ≤ 5 | 4.50 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridazin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?
The IUPAC name of N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridazin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (CID 121351757) is N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridazin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.
What is the SMILES notation for N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridazin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?
The canonical SMILES for N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridazin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is CC1(C)OC[C@@H](COc2cc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ncc4N4CCCC3C4)cnn2)O1.
What is the InChIKey of N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridazin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?
The InChIKey is YLLPKXBZGMUUFR-GFOWMXPYSA-N. The full InChI is InChI=1S/C27H28F3N7O4/c1-26(2)40-15-20(41-26)14-39-22-10-18(11-32-35-22)33-25(38)37-19-7-4-8-36(13-19)21-12-31-23(34-24(21)37)16-5-3-6-17(9-16)27(28,29)30/h3,5-6,9-12,19-20H,4,7-8,13-15H2,1-2H3,(H,33,35,38)/t19?,20-/m1/s1.
What are the key properties of N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridazin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?
N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridazin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide has a molecular weight of 571.56 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridazin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 121351757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 121351757 — identifiers, structure, computed properties (public domain)
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