About [4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] diethyl phosphite
[4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] diethyl phosphite (PubChem CID 170008624) has the molecular formula C27H31N6O4P
and a molecular weight of 534.56 g/mol. Its IUPAC name is [4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] diethyl phosphite.
Molecular Properties
| Compound Name | [4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] diethyl phosphite |
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| PubChem CID | 170008624 |
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| Molecular Formula | C27H31N6O4P |
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| Molecular Weight | 534.56 g/mol |
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| Exact Mass | 534.21 |
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| IUPAC Name | [4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] diethyl phosphite |
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| SMILES | CCOP(OCC)Oc1ccc(CCn2c(NC(=O)c3cc(C)nn3CC)nc3cc(C#N)ccc32)cc1 |
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| InChI | InChI=1S/C27H31N6O4P/c1-5-33-25(16-19(4)31-33)26(34)30-27-29-23-17-21(18-28)10-13-24(23)32(27)15-14-20-8-11-22(12-9-20)37-38(35-6-2)36-7-3/h8-13,16-17H,5-7,14-15H2,1-4H3,(H,29,30,34) |
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| InChIKey | FGWXQWKQRRQKJI-UHFFFAOYSA-N |
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| XLogP | 5.61 |
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| TPSA | 116.22 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 534.56 |
| LogP ≤ 5 | 5.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] diethyl phosphite?
The IUPAC name of [4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] diethyl phosphite (CID 170008624) is [4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] diethyl phosphite.
What is the SMILES notation for [4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] diethyl phosphite?
The canonical SMILES for [4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] diethyl phosphite is CCOP(OCC)Oc1ccc(CCn2c(NC(=O)c3cc(C)nn3CC)nc3cc(C#N)ccc32)cc1.
What is the InChIKey of [4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] diethyl phosphite?
The InChIKey is FGWXQWKQRRQKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N6O4P/c1-5-33-25(16-19(4)31-33)26(34)30-27-29-23-17-21(18-28)10-13-24(23)32(27)15-14-20-8-11-22(12-9-20)37-38(35-6-2)36-7-3/h8-13,16-17H,5-7,14-15H2,1-4H3,(H,29,30,34).
What are the key properties of [4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] diethyl phosphite?
[4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] diethyl phosphite has a molecular weight of 534.56 g/mol, XLogP of 5.61, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] diethyl phosphite is sourced from PubChem (CID 170008624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).