About [2-[[4-(6-bromo-2-chloro-3-methylquinolin-4-yl)-2-methyl-4-oxobutan-2-yl]amino]-5-chloro-3,6-difluorophenyl] pentanoate
[2-[[4-(6-bromo-2-chloro-3-methylquinolin-4-yl)-2-methyl-4-oxobutan-2-yl]amino]-5-chloro-3,6-difluorophenyl] pentanoate (PubChem CID 174987411) has the molecular formula C26H25BrCl2F2N2O3
and a molecular weight of 602.30 g/mol. Its IUPAC name is [2-[[4-(6-bromo-2-chloro-3-methylquinolin-4-yl)-2-methyl-4-oxobutan-2-yl]amino]-5-chloro-3,6-difluorophenyl] pentanoate.
Molecular Properties
| Compound Name | [2-[[4-(6-bromo-2-chloro-3-methylquinolin-4-yl)-2-methyl-4-oxobutan-2-yl]amino]-5-chloro-3,6-difluorophenyl] pentanoate |
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| PubChem CID | 174987411 |
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| Molecular Formula | C26H25BrCl2F2N2O3 |
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| Molecular Weight | 602.30 g/mol |
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| Exact Mass | 600.04 |
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| IUPAC Name | [2-[[4-(6-bromo-2-chloro-3-methylquinolin-4-yl)-2-methyl-4-oxobutan-2-yl]amino]-5-chloro-3,6-difluorophenyl] pentanoate |
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| SMILES | CCCCC(=O)Oc1c(F)c(Cl)cc(F)c1NC(C)(C)CC(=O)c1c(C)c(Cl)nc2ccc(Br)cc12 |
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| InChI | InChI=1S/C26H25BrCl2F2N2O3/c1-5-6-7-20(35)36-24-22(31)16(28)11-17(30)23(24)33-26(3,4)12-19(34)21-13(2)25(29)32-18-9-8-14(27)10-15(18)21/h8-11,33H,5-7,12H2,1-4H3 |
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| InChIKey | LOHUPZMPIGNTPF-UHFFFAOYSA-N |
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| XLogP | 8.45 |
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| TPSA | 68.29 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 602.30 |
| LogP ≤ 5 | 8.45 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Analyze [2-[[4-(6-bromo-2-chloro-3-methylquinolin-4-yl)-2-methyl-4-oxobutan-2-yl]amino]-5-chloro-3,6-difluorophenyl] pentanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-[[4-(6-bromo-2-chloro-3-methylquinolin-4-yl)-2-methyl-4-oxobutan-2-yl]amino]-5-chloro-3,6-difluorophenyl] pentanoate?
The IUPAC name of [2-[[4-(6-bromo-2-chloro-3-methylquinolin-4-yl)-2-methyl-4-oxobutan-2-yl]amino]-5-chloro-3,6-difluorophenyl] pentanoate (CID 174987411) is [2-[[4-(6-bromo-2-chloro-3-methylquinolin-4-yl)-2-methyl-4-oxobutan-2-yl]amino]-5-chloro-3,6-difluorophenyl] pentanoate.
What is the SMILES notation for [2-[[4-(6-bromo-2-chloro-3-methylquinolin-4-yl)-2-methyl-4-oxobutan-2-yl]amino]-5-chloro-3,6-difluorophenyl] pentanoate?
The canonical SMILES for [2-[[4-(6-bromo-2-chloro-3-methylquinolin-4-yl)-2-methyl-4-oxobutan-2-yl]amino]-5-chloro-3,6-difluorophenyl] pentanoate is CCCCC(=O)Oc1c(F)c(Cl)cc(F)c1NC(C)(C)CC(=O)c1c(C)c(Cl)nc2ccc(Br)cc12.
What is the InChIKey of [2-[[4-(6-bromo-2-chloro-3-methylquinolin-4-yl)-2-methyl-4-oxobutan-2-yl]amino]-5-chloro-3,6-difluorophenyl] pentanoate?
The InChIKey is LOHUPZMPIGNTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrCl2F2N2O3/c1-5-6-7-20(35)36-24-22(31)16(28)11-17(30)23(24)33-26(3,4)12-19(34)21-13(2)25(29)32-18-9-8-14(27)10-15(18)21/h8-11,33H,5-7,12H2,1-4H3.
What are the key properties of [2-[[4-(6-bromo-2-chloro-3-methylquinolin-4-yl)-2-methyl-4-oxobutan-2-yl]amino]-5-chloro-3,6-difluorophenyl] pentanoate?
[2-[[4-(6-bromo-2-chloro-3-methylquinolin-4-yl)-2-methyl-4-oxobutan-2-yl]amino]-5-chloro-3,6-difluorophenyl] pentanoate has a molecular weight of 602.30 g/mol, XLogP of 8.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(6-bromo-2-chloro-3-methylquinolin-4-yl)-2-methyl-4-oxobutan-2-yl]amino]-5-chloro-3,6-difluorophenyl] pentanoate is sourced from PubChem (CID 174987411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).