About N-[4-[4-[[1-ethyl-3-(4-fluorophenyl)-4-oxo-1,6-naphthyridin-5-yl]amino]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide
N-[4-[4-[[1-ethyl-3-(4-fluorophenyl)-4-oxo-1,6-naphthyridin-5-yl]amino]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 155564618) has the molecular formula C31H25F2N5O3
and a molecular weight of 553.57 g/mol. Its IUPAC name is N-[4-[4-[[1-ethyl-3-(4-fluorophenyl)-4-oxo-1,6-naphthyridin-5-yl]amino]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide.
Molecular Properties
| Compound Name | N-[4-[4-[[1-ethyl-3-(4-fluorophenyl)-4-oxo-1,6-naphthyridin-5-yl]amino]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide |
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| PubChem CID | 155564618 |
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| Molecular Formula | C31H25F2N5O3 |
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| Molecular Weight | 553.57 g/mol |
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| Exact Mass | 553.19 |
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| IUPAC Name | N-[4-[4-[[1-ethyl-3-(4-fluorophenyl)-4-oxo-1,6-naphthyridin-5-yl]amino]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide |
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| SMILES | CCn1cc(-c2ccc(F)cc2)c(=O)c2c(Nc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)c(F)c3)nccc21 |
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| InChI | InChI=1S/C31H25F2N5O3/c1-2-38-17-23(18-5-7-20(32)8-6-18)29(39)28-25(38)12-14-35-30(28)36-21-9-10-26(24(33)15-21)41-22-11-13-34-27(16-22)37-31(40)19-3-4-19/h5-17,19H,2-4H2,1H3,(H,35,36)(H,34,37,40) |
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| InChIKey | QHFDSDLYUFSYMZ-UHFFFAOYSA-N |
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| XLogP | 6.64 |
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| TPSA | 98.14 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 553.57 |
| LogP ≤ 5 | 6.64 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[4-[[1-ethyl-3-(4-fluorophenyl)-4-oxo-1,6-naphthyridin-5-yl]amino]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-[[1-ethyl-3-(4-fluorophenyl)-4-oxo-1,6-naphthyridin-5-yl]amino]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide (CID 155564618) is N-[4-[4-[[1-ethyl-3-(4-fluorophenyl)-4-oxo-1,6-naphthyridin-5-yl]amino]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-[[1-ethyl-3-(4-fluorophenyl)-4-oxo-1,6-naphthyridin-5-yl]amino]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[[1-ethyl-3-(4-fluorophenyl)-4-oxo-1,6-naphthyridin-5-yl]amino]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide is CCn1cc(-c2ccc(F)cc2)c(=O)c2c(Nc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)c(F)c3)nccc21.
What is the InChIKey of N-[4-[4-[[1-ethyl-3-(4-fluorophenyl)-4-oxo-1,6-naphthyridin-5-yl]amino]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The InChIKey is QHFDSDLYUFSYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F2N5O3/c1-2-38-17-23(18-5-7-20(32)8-6-18)29(39)28-25(38)12-14-35-30(28)36-21-9-10-26(24(33)15-21)41-22-11-13-34-27(16-22)37-31(40)19-3-4-19/h5-17,19H,2-4H2,1H3,(H,35,36)(H,34,37,40).
What are the key properties of N-[4-[4-[[1-ethyl-3-(4-fluorophenyl)-4-oxo-1,6-naphthyridin-5-yl]amino]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide?
N-[4-[4-[[1-ethyl-3-(4-fluorophenyl)-4-oxo-1,6-naphthyridin-5-yl]amino]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 553.57 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[1-ethyl-3-(4-fluorophenyl)-4-oxo-1,6-naphthyridin-5-yl]amino]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 155564618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).