About [2-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-5-chloro-3,6-difluorophenyl] pentanoate
[2-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-5-chloro-3,6-difluorophenyl] pentanoate (PubChem CID 146368384) has the molecular formula C27H26BrClF3N3O3
and a molecular weight of 612.87 g/mol. Its IUPAC name is [2-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-5-chloro-3,6-difluorophenyl] pentanoate.
Molecular Properties
| Compound Name | [2-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-5-chloro-3,6-difluorophenyl] pentanoate |
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| PubChem CID | 146368384 |
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| Molecular Formula | C27H26BrClF3N3O3 |
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| Molecular Weight | 612.87 g/mol |
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| Exact Mass | 611.08 |
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| IUPAC Name | [2-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-5-chloro-3,6-difluorophenyl] pentanoate |
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| SMILES | CCCCC(=O)Oc1c(F)c(Cl)cc(F)c1NC(=O)c1c(C)c(N2CCCC(F)C2)nc2ccc(Br)cc12 |
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| InChI | InChI=1S/C27H26BrClF3N3O3/c1-3-4-7-21(36)38-25-23(32)18(29)12-19(31)24(25)34-27(37)22-14(2)26(35-10-5-6-16(30)13-35)33-20-9-8-15(28)11-17(20)22/h8-9,11-12,16H,3-7,10,13H2,1-2H3,(H,34,37) |
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| InChIKey | UXDMNJNXXUDWAS-UHFFFAOYSA-N |
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| XLogP | 7.52 |
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| TPSA | 71.53 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 612.87 |
| LogP ≤ 5 | 7.52 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-5-chloro-3,6-difluorophenyl] pentanoate?
The IUPAC name of [2-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-5-chloro-3,6-difluorophenyl] pentanoate (CID 146368384) is [2-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-5-chloro-3,6-difluorophenyl] pentanoate.
What is the SMILES notation for [2-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-5-chloro-3,6-difluorophenyl] pentanoate?
The canonical SMILES for [2-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-5-chloro-3,6-difluorophenyl] pentanoate is CCCCC(=O)Oc1c(F)c(Cl)cc(F)c1NC(=O)c1c(C)c(N2CCCC(F)C2)nc2ccc(Br)cc12.
What is the InChIKey of [2-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-5-chloro-3,6-difluorophenyl] pentanoate?
The InChIKey is UXDMNJNXXUDWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrClF3N3O3/c1-3-4-7-21(36)38-25-23(32)18(29)12-19(31)24(25)34-27(37)22-14(2)26(35-10-5-6-16(30)13-35)33-20-9-8-15(28)11-17(20)22/h8-9,11-12,16H,3-7,10,13H2,1-2H3,(H,34,37).
What are the key properties of [2-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-5-chloro-3,6-difluorophenyl] pentanoate?
[2-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-5-chloro-3,6-difluorophenyl] pentanoate has a molecular weight of 612.87 g/mol, XLogP of 7.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-5-chloro-3,6-difluorophenyl] pentanoate is sourced from PubChem (CID 146368384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).