About benzyl 4-[4-(4-fluorophenyl)-5-methoxycarbonyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
benzyl 4-[4-(4-fluorophenyl)-5-methoxycarbonyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 59988425) has the molecular formula C31H28FN3O4
and a molecular weight of 525.58 g/mol. Its IUPAC name is benzyl 4-[4-(4-fluorophenyl)-5-methoxycarbonyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
Molecular Properties
| Compound Name | benzyl 4-[4-(4-fluorophenyl)-5-methoxycarbonyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate |
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| PubChem CID | 59988425 |
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| Molecular Formula | C31H28FN3O4 |
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| Molecular Weight | 525.58 g/mol |
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| Exact Mass | 525.21 |
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| IUPAC Name | benzyl 4-[4-(4-fluorophenyl)-5-methoxycarbonyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate |
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| SMILES | COC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(C2=CCN(C(=O)OCc3ccccc3)CC2)n1C |
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| InChI | InChI=1S/C31H28FN3O4/c1-34-28(24-14-18-35(19-15-24)31(37)39-20-21-6-4-3-5-7-21)26(23-12-16-33-17-13-23)27(29(34)30(36)38-2)22-8-10-25(32)11-9-22/h3-14,16-17H,15,18-20H2,1-2H3 |
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| InChIKey | UUYWBYQNSBRKEO-UHFFFAOYSA-N |
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| XLogP | 6.11 |
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| TPSA | 73.66 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 525.58 |
| LogP ≤ 5 | 6.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of benzyl 4-[4-(4-fluorophenyl)-5-methoxycarbonyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 4-[4-(4-fluorophenyl)-5-methoxycarbonyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 59988425) is benzyl 4-[4-(4-fluorophenyl)-5-methoxycarbonyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-(4-fluorophenyl)-5-methoxycarbonyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-(4-fluorophenyl)-5-methoxycarbonyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(C2=CCN(C(=O)OCc3ccccc3)CC2)n1C.
What is the InChIKey of benzyl 4-[4-(4-fluorophenyl)-5-methoxycarbonyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is UUYWBYQNSBRKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3O4/c1-34-28(24-14-18-35(19-15-24)31(37)39-20-21-6-4-3-5-7-21)26(23-12-16-33-17-13-23)27(29(34)30(36)38-2)22-8-10-25(32)11-9-22/h3-14,16-17H,15,18-20H2,1-2H3.
What are the key properties of benzyl 4-[4-(4-fluorophenyl)-5-methoxycarbonyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 4-[4-(4-fluorophenyl)-5-methoxycarbonyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 525.58 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-(4-fluorophenyl)-5-methoxycarbonyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 59988425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).