About 4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]-3-(2-oxopyrrolidin-1-yl)benzonitrile
4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]-3-(2-oxopyrrolidin-1-yl)benzonitrile (PubChem CID 162477000) has the molecular formula C28H20FN9O2
and a molecular weight of 533.53 g/mol. Its IUPAC name is 4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]-3-(2-oxopyrrolidin-1-yl)benzonitrile.
Molecular Properties
| Compound Name | 4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]-3-(2-oxopyrrolidin-1-yl)benzonitrile |
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| PubChem CID | 162477000 |
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| Molecular Formula | C28H20FN9O2 |
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| Molecular Weight | 533.53 g/mol |
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| Exact Mass | 533.17 |
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| IUPAC Name | 4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]-3-(2-oxopyrrolidin-1-yl)benzonitrile |
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| SMILES | N#Cc1ccc(Cn2nccc2-c2cc(F)c3nnn(-c4ccc5[nH]c(=O)[nH]c5c4)c3c2)c(N2CCCC2=O)c1 |
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| InChI | InChI=1S/C28H20FN9O2/c29-20-11-18(12-25-27(20)34-35-38(25)19-5-6-21-22(13-19)33-28(40)32-21)23-7-8-31-37(23)15-17-4-3-16(14-30)10-24(17)36-9-1-2-26(36)39/h3-8,10-13H,1-2,9,15H2,(H2,32,33,40) |
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| InChIKey | WKZQIXFDCBYGGL-UHFFFAOYSA-N |
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| XLogP | 3.64 |
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| TPSA | 141.28 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 533.53 |
| LogP ≤ 5 | 3.64 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]-3-(2-oxopyrrolidin-1-yl)benzonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]-3-(2-oxopyrrolidin-1-yl)benzonitrile?
The IUPAC name of 4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]-3-(2-oxopyrrolidin-1-yl)benzonitrile (CID 162477000) is 4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]-3-(2-oxopyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]-3-(2-oxopyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]-3-(2-oxopyrrolidin-1-yl)benzonitrile is N#Cc1ccc(Cn2nccc2-c2cc(F)c3nnn(-c4ccc5[nH]c(=O)[nH]c5c4)c3c2)c(N2CCCC2=O)c1.
What is the InChIKey of 4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]-3-(2-oxopyrrolidin-1-yl)benzonitrile?
The InChIKey is WKZQIXFDCBYGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN9O2/c29-20-11-18(12-25-27(20)34-35-38(25)19-5-6-21-22(13-19)33-28(40)32-21)23-7-8-31-37(23)15-17-4-3-16(14-30)10-24(17)36-9-1-2-26(36)39/h3-8,10-13H,1-2,9,15H2,(H2,32,33,40).
What are the key properties of 4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]-3-(2-oxopyrrolidin-1-yl)benzonitrile?
4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]-3-(2-oxopyrrolidin-1-yl)benzonitrile has a molecular weight of 533.53 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[7-fluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]-3-(2-oxopyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 162477000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).