About 3-[4-[4-(butylamino)piperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide
3-[4-[4-(butylamino)piperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide (PubChem CID 134179816) has the molecular formula C31H32ClF2N5O
and a molecular weight of 564.08 g/mol. Its IUPAC name is 3-[4-[4-(butylamino)piperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide.
Molecular Properties
| Compound Name | 3-[4-[4-(butylamino)piperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide |
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| PubChem CID | 134179816 |
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| Molecular Formula | C31H32ClF2N5O |
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| Molecular Weight | 564.08 g/mol |
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| Exact Mass | 563.23 |
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| IUPAC Name | 3-[4-[4-(butylamino)piperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide |
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| SMILES | CCCCNC1CCN(c2c(-c3cc(C)cc(F)c3)nnc3cc(Cl)c(-c4cc(F)cc(C(N)=O)c4)cc23)CC1 |
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| InChI | InChI=1S/C31H32ClF2N5O/c1-3-4-7-36-24-5-8-39(9-6-24)30-26-16-25(19-12-21(31(35)40)15-23(34)13-19)27(32)17-28(26)37-38-29(30)20-10-18(2)11-22(33)14-20/h10-17,24,36H,3-9H2,1-2H3,(H2,35,40) |
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| InChIKey | BDQOHHLQVGVVCV-UHFFFAOYSA-N |
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| XLogP | 6.66 |
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| TPSA | 84.14 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 564.08 |
| LogP ≤ 5 | 6.66 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[4-(butylamino)piperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide?
The IUPAC name of 3-[4-[4-(butylamino)piperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide (CID 134179816) is 3-[4-[4-(butylamino)piperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide.
What is the SMILES notation for 3-[4-[4-(butylamino)piperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide?
The canonical SMILES for 3-[4-[4-(butylamino)piperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide is CCCCNC1CCN(c2c(-c3cc(C)cc(F)c3)nnc3cc(Cl)c(-c4cc(F)cc(C(N)=O)c4)cc23)CC1.
What is the InChIKey of 3-[4-[4-(butylamino)piperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide?
The InChIKey is BDQOHHLQVGVVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF2N5O/c1-3-4-7-36-24-5-8-39(9-6-24)30-26-16-25(19-12-21(31(35)40)15-23(34)13-19)27(32)17-28(26)37-38-29(30)20-10-18(2)11-22(33)14-20/h10-17,24,36H,3-9H2,1-2H3,(H2,35,40).
What are the key properties of 3-[4-[4-(butylamino)piperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide?
3-[4-[4-(butylamino)piperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide has a molecular weight of 564.08 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(butylamino)piperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide is sourced from PubChem (CID 134179816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).