About N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-fluorophenyl)pyridine-2-carboxamide
N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-fluorophenyl)pyridine-2-carboxamide (PubChem CID 73357033) has the molecular formula C35H32F2N4O4
and a molecular weight of 610.66 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-fluorophenyl)pyridine-2-carboxamide.
Molecular Properties
| Compound Name | N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-fluorophenyl)pyridine-2-carboxamide |
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| PubChem CID | 73357033 |
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| Molecular Formula | C35H32F2N4O4 |
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| Molecular Weight | 610.66 g/mol |
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| Exact Mass | 610.24 |
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| IUPAC Name | N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-fluorophenyl)pyridine-2-carboxamide |
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| SMILES | COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5F)ccn4)cc3F)ccnc2cc1OCCCN1CCCC1 |
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| InChI | InChI=1S/C35H32F2N4O4/c1-43-33-21-26-29(22-34(33)44-18-6-17-41-15-4-5-16-41)38-14-12-31(26)45-32-10-9-24(20-28(32)37)40-35(42)30-19-23(11-13-39-30)25-7-2-3-8-27(25)36/h2-3,7-14,19-22H,4-6,15-18H2,1H3,(H,40,42) |
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| InChIKey | ZEXVKTFRFYFERV-UHFFFAOYSA-N |
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| XLogP | 7.49 |
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| TPSA | 85.81 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 610.66 |
| LogP ≤ 5 | 7.49 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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 N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-fluorophenyl)pyridine-2-carboxamide?
The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-fluorophenyl)pyridine-2-carboxamide (CID 73357033) is N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-fluorophenyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-fluorophenyl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-fluorophenyl)pyridine-2-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5F)ccn4)cc3F)ccnc2cc1OCCCN1CCCC1.
What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-fluorophenyl)pyridine-2-carboxamide?
The InChIKey is ZEXVKTFRFYFERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F2N4O4/c1-43-33-21-26-29(22-34(33)44-18-6-17-41-15-4-5-16-41)38-14-12-31(26)45-32-10-9-24(20-28(32)37)40-35(42)30-19-23(11-13-39-30)25-7-2-3-8-27(25)36/h2-3,7-14,19-22H,4-6,15-18H2,1H3,(H,40,42).
What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-fluorophenyl)pyridine-2-carboxamide?
N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-fluorophenyl)pyridine-2-carboxamide has a molecular weight of 610.66 g/mol, XLogP of 7.49, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-fluorophenyl)pyridine-2-carboxamide is sourced from PubChem (CID 73357033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).