About 2-[[4-(difluoromethoxy)phenyl]-hydroxy-phenylmethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide
2-[[4-(difluoromethoxy)phenyl]-hydroxy-phenylmethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 168678849) has the molecular formula C29H28F2N6O4
and a molecular weight of 562.58 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)phenyl]-hydroxy-phenylmethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide.
Molecular Properties
| Compound Name | 2-[[4-(difluoromethoxy)phenyl]-hydroxy-phenylmethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide |
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| PubChem CID | 168678849 |
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| Molecular Formula | C29H28F2N6O4 |
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| Molecular Weight | 562.58 g/mol |
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| Exact Mass | 562.21 |
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| IUPAC Name | 2-[[4-(difluoromethoxy)phenyl]-hydroxy-phenylmethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide |
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| SMILES | CCn1cc(NC(=O)c2cc3c(nc2OC)nc(C(O)(c2ccccc2)c2ccc(OC(F)F)cc2)n3CC)cn1 |
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| InChI | InChI=1S/C29H28F2N6O4/c1-4-36-17-20(16-32-36)33-25(38)22-15-23-24(34-26(22)40-3)35-27(37(23)5-2)29(39,18-9-7-6-8-10-18)19-11-13-21(14-12-19)41-28(30)31/h6-17,28,39H,4-5H2,1-3H3,(H,33,38) |
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| InChIKey | ULTMUAMQWCYJJN-UHFFFAOYSA-N |
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| XLogP | 4.81 |
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| TPSA | 116.32 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 562.58 |
| LogP ≤ 5 | 4.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-(difluoromethoxy)phenyl]-hydroxy-phenylmethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide?
The IUPAC name of 2-[[4-(difluoromethoxy)phenyl]-hydroxy-phenylmethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide (CID 168678849) is 2-[[4-(difluoromethoxy)phenyl]-hydroxy-phenylmethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide.
What is the SMILES notation for 2-[[4-(difluoromethoxy)phenyl]-hydroxy-phenylmethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide?
The canonical SMILES for 2-[[4-(difluoromethoxy)phenyl]-hydroxy-phenylmethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide is CCn1cc(NC(=O)c2cc3c(nc2OC)nc(C(O)(c2ccccc2)c2ccc(OC(F)F)cc2)n3CC)cn1.
What is the InChIKey of 2-[[4-(difluoromethoxy)phenyl]-hydroxy-phenylmethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide?
The InChIKey is ULTMUAMQWCYJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O4/c1-4-36-17-20(16-32-36)33-25(38)22-15-23-24(34-26(22)40-3)35-27(37(23)5-2)29(39,18-9-7-6-8-10-18)19-11-13-21(14-12-19)41-28(30)31/h6-17,28,39H,4-5H2,1-3H3,(H,33,38).
What are the key properties of 2-[[4-(difluoromethoxy)phenyl]-hydroxy-phenylmethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide?
2-[[4-(difluoromethoxy)phenyl]-hydroxy-phenylmethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 562.58 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)phenyl]-hydroxy-phenylmethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 168678849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).