About 2-(5-chloro-2-fluorophenyl)-4-[5-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine
2-(5-chloro-2-fluorophenyl)-4-[5-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine (PubChem CID 53345298) has the molecular formula C30H28ClFN6O
and a molecular weight of 543.05 g/mol. Its IUPAC name is 2-(5-chloro-2-fluorophenyl)-4-[5-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine.
Molecular Properties
| Compound Name | 2-(5-chloro-2-fluorophenyl)-4-[5-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine |
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| PubChem CID | 53345298 |
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| Molecular Formula | C30H28ClFN6O |
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| Molecular Weight | 543.05 g/mol |
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| Exact Mass | 542.20 |
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| IUPAC Name | 2-(5-chloro-2-fluorophenyl)-4-[5-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine |
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| SMILES | COCCN1CCC(n2cc(-c3cncc(-c4cc(-c5cc(Cl)ccc5F)nc5ncccc45)c3)cn2)CC1 |
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| InChI | InChI=1S/C30H28ClFN6O/c1-39-12-11-37-9-6-24(7-10-37)38-19-22(18-35-38)20-13-21(17-33-16-20)26-15-29(27-14-23(31)4-5-28(27)32)36-30-25(26)3-2-8-34-30/h2-5,8,13-19,24H,6-7,9-12H2,1H3 |
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| InChIKey | MFEXMPSHTZFXFA-UHFFFAOYSA-N |
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| XLogP | 6.30 |
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| TPSA | 68.96 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 543.05 |
| LogP ≤ 5 | 6.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-(5-chloro-2-fluorophenyl)-4-[5-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine?
The IUPAC name of 2-(5-chloro-2-fluorophenyl)-4-[5-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine (CID 53345298) is 2-(5-chloro-2-fluorophenyl)-4-[5-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine.
What is the SMILES notation for 2-(5-chloro-2-fluorophenyl)-4-[5-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine?
The canonical SMILES for 2-(5-chloro-2-fluorophenyl)-4-[5-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine is COCCN1CCC(n2cc(-c3cncc(-c4cc(-c5cc(Cl)ccc5F)nc5ncccc45)c3)cn2)CC1.
What is the InChIKey of 2-(5-chloro-2-fluorophenyl)-4-[5-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine?
The InChIKey is MFEXMPSHTZFXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN6O/c1-39-12-11-37-9-6-24(7-10-37)38-19-22(18-35-38)20-13-21(17-33-16-20)26-15-29(27-14-23(31)4-5-28(27)32)36-30-25(26)3-2-8-34-30/h2-5,8,13-19,24H,6-7,9-12H2,1H3.
What are the key properties of 2-(5-chloro-2-fluorophenyl)-4-[5-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine?
2-(5-chloro-2-fluorophenyl)-4-[5-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine has a molecular weight of 543.05 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-fluorophenyl)-4-[5-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine is sourced from PubChem (CID 53345298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).