About [(2R)-2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl] benzoate
[(2R)-2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl] benzoate (PubChem CID 140945258) has the molecular formula C30H27FN8O3
and a molecular weight of 566.60 g/mol. Its IUPAC name is [(2R)-2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl] benzoate.
Molecular Properties
| Compound Name | [(2R)-2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl] benzoate |
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| PubChem CID | 140945258 |
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| Molecular Formula | C30H27FN8O3 |
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| Molecular Weight | 566.60 g/mol |
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| Exact Mass | 566.22 |
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| IUPAC Name | [(2R)-2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl] benzoate |
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| SMILES | Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3[C@H](C)COC(=O)c3ccccc3)n2)cc1-n1cnc(C2CC2)c1 |
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| InChI | InChI=1S/C30H27FN8O3/c1-18-13-23(31)22(14-26(18)38-15-25(32-17-38)20-11-12-20)29(40)34-27-10-6-9-24(33-27)28-35-36-37-39(28)19(2)16-42-30(41)21-7-4-3-5-8-21/h3-10,13-15,17,19-20H,11-12,16H2,1-2H3,(H,33,34,40)/t19-/m1/s1 |
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| InChIKey | FHGXBHAFUHBTLQ-LJQANCHMSA-N |
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| XLogP | 4.92 |
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| TPSA | 129.71 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 566.60 |
| LogP ≤ 5 | 4.92 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of [(2R)-2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl] benzoate?
The IUPAC name of [(2R)-2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl] benzoate (CID 140945258) is [(2R)-2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl] benzoate.
What is the SMILES notation for [(2R)-2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl] benzoate?
The canonical SMILES for [(2R)-2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl] benzoate is Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3[C@H](C)COC(=O)c3ccccc3)n2)cc1-n1cnc(C2CC2)c1.
What is the InChIKey of [(2R)-2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl] benzoate?
The InChIKey is FHGXBHAFUHBTLQ-LJQANCHMSA-N. The full InChI is InChI=1S/C30H27FN8O3/c1-18-13-23(31)22(14-26(18)38-15-25(32-17-38)20-11-12-20)29(40)34-27-10-6-9-24(33-27)28-35-36-37-39(28)19(2)16-42-30(41)21-7-4-3-5-8-21/h3-10,13-15,17,19-20H,11-12,16H2,1-2H3,(H,33,34,40)/t19-/m1/s1.
What are the key properties of [(2R)-2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl] benzoate?
[(2R)-2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl] benzoate has a molecular weight of 566.60 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propyl] benzoate is sourced from PubChem (CID 140945258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).