About [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (PubChem CID 66579649) has the molecular formula C30H26FN3O2
and a molecular weight of 479.56 g/mol. Its IUPAC name is [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.
Molecular Properties
| Compound Name | [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone |
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| PubChem CID | 66579649 |
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| Molecular Formula | C30H26FN3O2 |
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| Molecular Weight | 479.56 g/mol |
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| Exact Mass | 479.20 |
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| IUPAC Name | [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone |
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| SMILES | O=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5occc5c4)cc3)nc3ccc(F)cc32)C1 |
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| InChI | InChI=1S/C30H26FN3O2/c31-25-8-9-26-27(16-25)34(18-19-11-13-33(17-19)30(35)22-5-6-22)29(32-26)21-3-1-20(2-4-21)23-7-10-28-24(15-23)12-14-36-28/h1-4,7-10,12,14-16,19,22H,5-6,11,13,17-18H2/t19-/m1/s1 |
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| InChIKey | SNVNJAKIBOWUGU-LJQANCHMSA-N |
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| XLogP | 6.51 |
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| TPSA | 51.27 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 479.56 |
| LogP ≤ 5 | 6.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (CID 66579649) is [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5occc5c4)cc3)nc3ccc(F)cc32)C1.
What is the InChIKey of [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The InChIKey is SNVNJAKIBOWUGU-LJQANCHMSA-N. The full InChI is InChI=1S/C30H26FN3O2/c31-25-8-9-26-27(16-25)34(18-19-11-13-33(17-19)30(35)22-5-6-22)29(32-26)21-3-1-20(2-4-21)23-7-10-28-24(15-23)12-14-36-28/h1-4,7-10,12,14-16,19,22H,5-6,11,13,17-18H2/t19-/m1/s1.
What are the key properties of [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone has a molecular weight of 479.56 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 66579649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).