About methyl 3-[[1-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]cyclopropanecarbonyl]amino]butanoate
methyl 3-[[1-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]cyclopropanecarbonyl]amino]butanoate (PubChem CID 170570477) has the molecular formula C21H22ClFN4O5
and a molecular weight of 464.88 g/mol. Its IUPAC name is methyl 3-[[1-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]cyclopropanecarbonyl]amino]butanoate.
Molecular Properties
| Compound Name | methyl 3-[[1-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]cyclopropanecarbonyl]amino]butanoate |
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| PubChem CID | 170570477 |
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| Molecular Formula | C21H22ClFN4O5 |
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| Molecular Weight | 464.88 g/mol |
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| Exact Mass | 464.13 |
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| IUPAC Name | methyl 3-[[1-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]cyclopropanecarbonyl]amino]butanoate |
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| SMILES | COC(=O)CC(C)NC(=O)C1(n2cc(F)cc(NC(=O)c3ccc(N)c(Cl)c3)c2=O)CC1 |
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| InChI | InChI=1S/C21H22ClFN4O5/c1-11(7-17(28)32-2)25-20(31)21(5-6-21)27-10-13(23)9-16(19(27)30)26-18(29)12-3-4-15(24)14(22)8-12/h3-4,8-11H,5-7,24H2,1-2H3,(H,25,31)(H,26,29) |
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| InChIKey | IYSFXWMRBTXWGO-UHFFFAOYSA-N |
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| XLogP | 2.03 |
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| TPSA | 132.52 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 464.88 |
| LogP ≤ 5 | 2.03 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Analyze methyl 3-[[1-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]cyclopropanecarbonyl]amino]butanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl 3-[[1-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]cyclopropanecarbonyl]amino]butanoate?
The IUPAC name of methyl 3-[[1-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]cyclopropanecarbonyl]amino]butanoate (CID 170570477) is methyl 3-[[1-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]cyclopropanecarbonyl]amino]butanoate.
What is the SMILES notation for methyl 3-[[1-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]cyclopropanecarbonyl]amino]butanoate?
The canonical SMILES for methyl 3-[[1-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]cyclopropanecarbonyl]amino]butanoate is COC(=O)CC(C)NC(=O)C1(n2cc(F)cc(NC(=O)c3ccc(N)c(Cl)c3)c2=O)CC1.
What is the InChIKey of methyl 3-[[1-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]cyclopropanecarbonyl]amino]butanoate?
The InChIKey is IYSFXWMRBTXWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O5/c1-11(7-17(28)32-2)25-20(31)21(5-6-21)27-10-13(23)9-16(19(27)30)26-18(29)12-3-4-15(24)14(22)8-12/h3-4,8-11H,5-7,24H2,1-2H3,(H,25,31)(H,26,29).
What are the key properties of methyl 3-[[1-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]cyclopropanecarbonyl]amino]butanoate?
methyl 3-[[1-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]cyclopropanecarbonyl]amino]butanoate has a molecular weight of 464.88 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]cyclopropanecarbonyl]amino]butanoate is sourced from PubChem (CID 170570477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).