About N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 25054857) has the molecular formula C28H18F4N6O2S
and a molecular weight of 578.55 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
Molecular Properties
| Compound Name | N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide |
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| PubChem CID | 25054857 |
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| Molecular Formula | C28H18F4N6O2S |
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| Molecular Weight | 578.55 g/mol |
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| Exact Mass | 578.11 |
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| IUPAC Name | N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide |
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| SMILES | Cn1ccnc1-c1cc2nccc(Oc3ccc(NC(=O)c4cnn(-c5ccccc5)c4C(F)(F)F)cc3F)c2s1 |
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| InChI | InChI=1S/C28H18F4N6O2S/c1-37-12-11-34-26(37)23-14-20-24(41-23)22(9-10-33-20)40-21-8-7-16(13-19(21)29)36-27(39)18-15-35-38(25(18)28(30,31)32)17-5-3-2-4-6-17/h2-15H,1H3,(H,36,39) |
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| InChIKey | GUGPWGWLXMBBBT-UHFFFAOYSA-N |
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| XLogP | 7.09 |
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| TPSA | 86.86 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 578.55 |
| LogP ≤ 5 | 7.09 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 25054857) is N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is Cn1ccnc1-c1cc2nccc(Oc3ccc(NC(=O)c4cnn(-c5ccccc5)c4C(F)(F)F)cc3F)c2s1.
What is the InChIKey of N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is GUGPWGWLXMBBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F4N6O2S/c1-37-12-11-34-26(37)23-14-20-24(41-23)22(9-10-33-20)40-21-8-7-16(13-19(21)29)36-27(39)18-15-35-38(25(18)28(30,31)32)17-5-3-2-4-6-17/h2-15H,1H3,(H,36,39).
What are the key properties of N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 578.55 g/mol, XLogP of 7.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 25054857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).