About N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-pyridin-4-ylpyrazole-4-carboxamide
N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-pyridin-4-ylpyrazole-4-carboxamide (PubChem CID 122187076) has the molecular formula C32H22FN7O2S
and a molecular weight of 587.64 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-5-pyridin-4-ylpyrazole-4-carboxamide.
Molecular Properties
| Compound Name | N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-pyridin-4-ylpyrazole-4-carboxamide |
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| PubChem CID | 122187076 |
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| Molecular Formula | C32H22FN7O2S |
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| Molecular Weight | 587.64 g/mol |
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| Exact Mass | 587.15 |
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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-5-pyridin-4-ylpyrazole-4-carboxamide |
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| SMILES | Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5-c5ccncc5)cc4F)c3s2)c1 |
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| InChI | InChI=1S/C32H22FN7O2S/c1-39-18-26(36-19-39)29-16-25-31(43-29)28(11-14-35-25)42-27-8-7-21(15-24(27)33)38-32(41)23-17-37-40(22-5-3-2-4-6-22)30(23)20-9-12-34-13-10-20/h2-19H,1H3,(H,38,41) |
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| InChIKey | AOGXCFNIXJUZFF-UHFFFAOYSA-N |
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| XLogP | 7.13 |
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| TPSA | 99.75 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 587.64 |
| LogP ≤ 5 | 7.13 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-pyridin-4-ylpyrazole-4-carboxamide with MolForge
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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-5-pyridin-4-ylpyrazole-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-pyridin-4-ylpyrazole-4-carboxamide (CID 122187076) is N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-pyridin-4-ylpyrazole-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]-1-phenyl-5-pyridin-4-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-pyridin-4-ylpyrazole-4-carboxamide is Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5-c5ccncc5)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-5-pyridin-4-ylpyrazole-4-carboxamide?
The InChIKey is AOGXCFNIXJUZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22FN7O2S/c1-39-18-26(36-19-39)29-16-25-31(43-29)28(11-14-35-25)42-27-8-7-21(15-24(27)33)38-32(41)23-17-37-40(22-5-3-2-4-6-22)30(23)20-9-12-34-13-10-20/h2-19H,1H3,(H,38,41).
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-5-pyridin-4-ylpyrazole-4-carboxamide?
N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-pyridin-4-ylpyrazole-4-carboxamide has a molecular weight of 587.64 g/mol, XLogP of 7.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-5-pyridin-4-ylpyrazole-4-carboxamide is sourced from PubChem (CID 122187076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).