About 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-3-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-3-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (PubChem CID 10437997) has the molecular formula C29H21F3N8O2
and a molecular weight of 570.54 g/mol. Its IUPAC name is 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-3-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.
Molecular Properties
| Compound Name | 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-3-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea |
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| PubChem CID | 10437997 |
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| Molecular Formula | C29H21F3N8O2 |
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| Molecular Weight | 570.54 g/mol |
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| Exact Mass | 570.17 |
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| IUPAC Name | 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-3-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea |
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| SMILES | COc1ccc(C(F)(F)F)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(-n3ccnc3-c3cccnc3)n2)c1 |
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| InChI | InChI=1S/C29H21F3N8O2/c1-42-24-8-7-20(29(30,31)32)15-22(24)38-28(41)36-21-6-2-4-18(14-21)23-17-39-12-10-35-26(39)27(37-23)40-13-11-34-25(40)19-5-3-9-33-16-19/h2-17H,1H3,(H2,36,38,41) |
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| InChIKey | ONPCQPQVEGPZMS-UHFFFAOYSA-N |
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| XLogP | 6.32 |
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| TPSA | 111.26 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 570.54 |
| LogP ≤ 5 | 6.32 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-3-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The IUPAC name of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-3-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (CID 10437997) is 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-3-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.
What is the SMILES notation for 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-3-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The canonical SMILES for 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-3-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea is COc1ccc(C(F)(F)F)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(-n3ccnc3-c3cccnc3)n2)c1.
What is the InChIKey of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-3-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The InChIKey is ONPCQPQVEGPZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N8O2/c1-42-24-8-7-20(29(30,31)32)15-22(24)38-28(41)36-21-6-2-4-18(14-21)23-17-39-12-10-35-26(39)27(37-23)40-13-11-34-25(40)19-5-3-9-33-16-19/h2-17H,1H3,(H2,36,38,41).
What are the key properties of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-3-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-3-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea has a molecular weight of 570.54 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-3-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea is sourced from PubChem (CID 10437997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).