About 3-chloro-4-[2-fluoro-4-[[7-[(4-fluorophenyl)methyl]-8-oxo-2,7-naphthyridin-1-yl]amino]phenoxy]pyridine-2-carboxamide
3-chloro-4-[2-fluoro-4-[[7-[(4-fluorophenyl)methyl]-8-oxo-2,7-naphthyridin-1-yl]amino]phenoxy]pyridine-2-carboxamide (PubChem CID 89434317) has the molecular formula C27H18ClF2N5O3
and a molecular weight of 533.92 g/mol. Its IUPAC name is 3-chloro-4-[2-fluoro-4-[[7-[(4-fluorophenyl)methyl]-8-oxo-2,7-naphthyridin-1-yl]amino]phenoxy]pyridine-2-carboxamide.
Molecular Properties
| Compound Name | 3-chloro-4-[2-fluoro-4-[[7-[(4-fluorophenyl)methyl]-8-oxo-2,7-naphthyridin-1-yl]amino]phenoxy]pyridine-2-carboxamide |
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| PubChem CID | 89434317 |
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| Molecular Formula | C27H18ClF2N5O3 |
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| Molecular Weight | 533.92 g/mol |
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| Exact Mass | 533.11 |
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| IUPAC Name | 3-chloro-4-[2-fluoro-4-[[7-[(4-fluorophenyl)methyl]-8-oxo-2,7-naphthyridin-1-yl]amino]phenoxy]pyridine-2-carboxamide |
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| SMILES | NC(=O)c1nccc(Oc2ccc(Nc3nccc4ccn(Cc5ccc(F)cc5)c(=O)c34)cc2F)c1Cl |
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| InChI | InChI=1S/C27H18ClF2N5O3/c28-23-21(8-11-32-24(23)25(31)36)38-20-6-5-18(13-19(20)30)34-26-22-16(7-10-33-26)9-12-35(27(22)37)14-15-1-3-17(29)4-2-15/h1-13H,14H2,(H2,31,36)(H,33,34) |
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| InChIKey | ZPCSCEODJFROII-UHFFFAOYSA-N |
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| XLogP | 5.41 |
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| TPSA | 112.13 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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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 | 533.92 |
| LogP ≤ 5 | 5.41 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 3-chloro-4-[2-fluoro-4-[[7-[(4-fluorophenyl)methyl]-8-oxo-2,7-naphthyridin-1-yl]amino]phenoxy]pyridine-2-carboxamide?
The IUPAC name of 3-chloro-4-[2-fluoro-4-[[7-[(4-fluorophenyl)methyl]-8-oxo-2,7-naphthyridin-1-yl]amino]phenoxy]pyridine-2-carboxamide (CID 89434317) is 3-chloro-4-[2-fluoro-4-[[7-[(4-fluorophenyl)methyl]-8-oxo-2,7-naphthyridin-1-yl]amino]phenoxy]pyridine-2-carboxamide.
What is the SMILES notation for 3-chloro-4-[2-fluoro-4-[[7-[(4-fluorophenyl)methyl]-8-oxo-2,7-naphthyridin-1-yl]amino]phenoxy]pyridine-2-carboxamide?
The canonical SMILES for 3-chloro-4-[2-fluoro-4-[[7-[(4-fluorophenyl)methyl]-8-oxo-2,7-naphthyridin-1-yl]amino]phenoxy]pyridine-2-carboxamide is NC(=O)c1nccc(Oc2ccc(Nc3nccc4ccn(Cc5ccc(F)cc5)c(=O)c34)cc2F)c1Cl.
What is the InChIKey of 3-chloro-4-[2-fluoro-4-[[7-[(4-fluorophenyl)methyl]-8-oxo-2,7-naphthyridin-1-yl]amino]phenoxy]pyridine-2-carboxamide?
The InChIKey is ZPCSCEODJFROII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF2N5O3/c28-23-21(8-11-32-24(23)25(31)36)38-20-6-5-18(13-19(20)30)34-26-22-16(7-10-33-26)9-12-35(27(22)37)14-15-1-3-17(29)4-2-15/h1-13H,14H2,(H2,31,36)(H,33,34).
What are the key properties of 3-chloro-4-[2-fluoro-4-[[7-[(4-fluorophenyl)methyl]-8-oxo-2,7-naphthyridin-1-yl]amino]phenoxy]pyridine-2-carboxamide?
3-chloro-4-[2-fluoro-4-[[7-[(4-fluorophenyl)methyl]-8-oxo-2,7-naphthyridin-1-yl]amino]phenoxy]pyridine-2-carboxamide has a molecular weight of 533.92 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-fluoro-4-[[7-[(4-fluorophenyl)methyl]-8-oxo-2,7-naphthyridin-1-yl]amino]phenoxy]pyridine-2-carboxamide is sourced from PubChem (CID 89434317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).