About N-[[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]methyl]-N-methyl-3-pyrrolidin-1-ylpentan-1-amine
N-[[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]methyl]-N-methyl-3-pyrrolidin-1-ylpentan-1-amine (PubChem CID 70838233) has the molecular formula C30H39FN6
and a molecular weight of 502.68 g/mol. Its IUPAC name is N-[[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]methyl]-N-methyl-3-pyrrolidin-1-ylpentan-1-amine.
Molecular Properties
| Compound Name | N-[[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]methyl]-N-methyl-3-pyrrolidin-1-ylpentan-1-amine |
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| PubChem CID | 70838233 |
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| Molecular Formula | C30H39FN6 |
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| Molecular Weight | 502.68 g/mol |
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| Exact Mass | 502.32 |
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| IUPAC Name | N-[[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]methyl]-N-methyl-3-pyrrolidin-1-ylpentan-1-amine |
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| SMILES | CCC(CCN(C)Cc1ccc2c(c1)nc(Cc1ccnn1-c1cccc(F)c1)n2CC)N1CCCC1 |
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| InChI | InChI=1S/C30H39FN6/c1-4-25(35-16-6-7-17-35)14-18-34(3)22-23-11-12-29-28(19-23)33-30(36(29)5-2)21-27-13-15-32-37(27)26-10-8-9-24(31)20-26/h8-13,15,19-20,25H,4-7,14,16-18,21-22H2,1-3H3 |
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| InChIKey | FKAJTMADDYFERZ-UHFFFAOYSA-N |
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| XLogP | 5.67 |
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| TPSA | 42.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 502.68 |
| LogP ≤ 5 | 5.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]methyl]-N-methyl-3-pyrrolidin-1-ylpentan-1-amine?
The IUPAC name of N-[[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]methyl]-N-methyl-3-pyrrolidin-1-ylpentan-1-amine (CID 70838233) is N-[[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]methyl]-N-methyl-3-pyrrolidin-1-ylpentan-1-amine.
What is the SMILES notation for N-[[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]methyl]-N-methyl-3-pyrrolidin-1-ylpentan-1-amine?
The canonical SMILES for N-[[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]methyl]-N-methyl-3-pyrrolidin-1-ylpentan-1-amine is CCC(CCN(C)Cc1ccc2c(c1)nc(Cc1ccnn1-c1cccc(F)c1)n2CC)N1CCCC1.
What is the InChIKey of N-[[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]methyl]-N-methyl-3-pyrrolidin-1-ylpentan-1-amine?
The InChIKey is FKAJTMADDYFERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN6/c1-4-25(35-16-6-7-17-35)14-18-34(3)22-23-11-12-29-28(19-23)33-30(36(29)5-2)21-27-13-15-32-37(27)26-10-8-9-24(31)20-26/h8-13,15,19-20,25H,4-7,14,16-18,21-22H2,1-3H3.
What are the key properties of N-[[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]methyl]-N-methyl-3-pyrrolidin-1-ylpentan-1-amine?
N-[[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]methyl]-N-methyl-3-pyrrolidin-1-ylpentan-1-amine has a molecular weight of 502.68 g/mol, XLogP of 5.67, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]methyl]-N-methyl-3-pyrrolidin-1-ylpentan-1-amine is sourced from PubChem (CID 70838233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).