About N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-2-(trifluoromethyl)pyrrole-3-carboxamide
N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-2-(trifluoromethyl)pyrrole-3-carboxamide (PubChem CID 122179285) has the molecular formula C29H19F4N5O2S
and a molecular weight of 577.56 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-2-(trifluoromethyl)pyrrole-3-carboxamide.
Molecular Properties
| Compound Name | N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-2-(trifluoromethyl)pyrrole-3-carboxamide |
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| PubChem CID | 122179285 |
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| Molecular Formula | C29H19F4N5O2S |
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| Molecular Weight | 577.56 g/mol |
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| Exact Mass | 577.12 |
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| IUPAC Name | N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-2-(trifluoromethyl)pyrrole-3-carboxamide |
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| SMILES | Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5ccn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)c1 |
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| InChI | InChI=1S/C29H19F4N5O2S/c1-37-15-22(35-16-37)25-14-21-26(41-25)24(9-11-34-21)40-23-8-7-17(13-20(23)30)36-28(39)19-10-12-38(27(19)29(31,32)33)18-5-3-2-4-6-18/h2-16H,1H3,(H,36,39) |
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| InChIKey | IECAJDRYPXWHHV-UHFFFAOYSA-N |
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| XLogP | 7.69 |
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| TPSA | 73.97 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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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 | 577.56 |
| LogP ≤ 5 | 7.69 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-2-(trifluoromethyl)pyrrole-3-carboxamide?
The IUPAC name of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-2-(trifluoromethyl)pyrrole-3-carboxamide (CID 122179285) is N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-2-(trifluoromethyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-2-(trifluoromethyl)pyrrole-3-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-2-(trifluoromethyl)pyrrole-3-carboxamide is Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5ccn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)c1.
What is the InChIKey of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-2-(trifluoromethyl)pyrrole-3-carboxamide?
The InChIKey is IECAJDRYPXWHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F4N5O2S/c1-37-15-22(35-16-37)25-14-21-26(41-25)24(9-11-34-21)40-23-8-7-17(13-20(23)30)36-28(39)19-10-12-38(27(19)29(31,32)33)18-5-3-2-4-6-18/h2-16H,1H3,(H,36,39).
What are the key properties of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-2-(trifluoromethyl)pyrrole-3-carboxamide?
N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-2-(trifluoromethyl)pyrrole-3-carboxamide has a molecular weight of 577.56 g/mol, XLogP of 7.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-2-(trifluoromethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 122179285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).