About N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide
N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 122186964) has the molecular formula C33H22F2N6O2S
and a molecular weight of 604.64 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide.
Molecular Properties
| Compound Name | N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide |
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| PubChem CID | 122186964 |
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| Molecular Formula | C33H22F2N6O2S |
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| Molecular Weight | 604.64 g/mol |
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| Exact Mass | 604.15 |
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| IUPAC Name | N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide |
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| SMILES | Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5-c5ccc(F)cc5)cc4F)c3s2)c1 |
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| InChI | InChI=1S/C33H22F2N6O2S/c1-40-18-27(37-19-40)30-16-26-32(44-30)29(13-14-36-26)43-28-12-11-22(15-25(28)35)39-33(42)24-17-38-41(23-5-3-2-4-6-23)31(24)20-7-9-21(34)10-8-20/h2-19H,1H3,(H,39,42) |
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| InChIKey | GJNFPKYJZXRLHF-UHFFFAOYSA-N |
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| XLogP | 7.87 |
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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 | 7 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 604.64 |
| LogP ≤ 5 | 7.87 |
| 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-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide (CID 122186964) is N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide is Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5-c5ccc(F)cc5)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]-5-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is GJNFPKYJZXRLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F2N6O2S/c1-40-18-27(37-19-40)30-16-26-32(44-30)29(13-14-36-26)43-28-12-11-22(15-25(28)35)39-33(42)24-17-38-41(23-5-3-2-4-6-23)31(24)20-7-9-21(34)10-8-20/h2-19H,1H3,(H,39,42).
What are the key properties of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide?
N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 604.64 g/mol, XLogP of 7.87, 7 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-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 122186964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).