About 4-[4-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-4-oxobutyl]piperazine-2-carboxylic acid
4-[4-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-4-oxobutyl]piperazine-2-carboxylic acid (PubChem CID 175411676) has the molecular formula C25H27ClFN7O3
and a molecular weight of 527.99 g/mol. Its IUPAC name is 4-[4-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-4-oxobutyl]piperazine-2-carboxylic acid.
Molecular Properties
| Compound Name | 4-[4-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-4-oxobutyl]piperazine-2-carboxylic acid |
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| PubChem CID | 175411676 |
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| Molecular Formula | C25H27ClFN7O3 |
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| Molecular Weight | 527.99 g/mol |
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| Exact Mass | 527.18 |
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| IUPAC Name | 4-[4-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-4-oxobutyl]piperazine-2-carboxylic acid |
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| SMILES | Cc1nnc(-c2cc(Cl)ccc2F)cc1Nc1ccnc(NC(=O)CCCN2CCNC(C(=O)O)C2)c1 |
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| InChI | InChI=1S/C25H27ClFN7O3/c1-15-20(13-21(33-32-15)18-11-16(26)4-5-19(18)27)30-17-6-7-29-23(12-17)31-24(35)3-2-9-34-10-8-28-22(14-34)25(36)37/h4-7,11-13,22,28H,2-3,8-10,14H2,1H3,(H,36,37)(H2,29,30,31,33,35) |
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| InChIKey | XQYFEVCNYLJMJO-UHFFFAOYSA-N |
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| XLogP | 3.46 |
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| TPSA | 132.37 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 527.99 |
| LogP ≤ 5 | 3.46 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-4-oxobutyl]piperazine-2-carboxylic acid?
The IUPAC name of 4-[4-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-4-oxobutyl]piperazine-2-carboxylic acid (CID 175411676) is 4-[4-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-4-oxobutyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 4-[4-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-4-oxobutyl]piperazine-2-carboxylic acid?
The canonical SMILES for 4-[4-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-4-oxobutyl]piperazine-2-carboxylic acid is Cc1nnc(-c2cc(Cl)ccc2F)cc1Nc1ccnc(NC(=O)CCCN2CCNC(C(=O)O)C2)c1.
What is the InChIKey of 4-[4-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-4-oxobutyl]piperazine-2-carboxylic acid?
The InChIKey is XQYFEVCNYLJMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN7O3/c1-15-20(13-21(33-32-15)18-11-16(26)4-5-19(18)27)30-17-6-7-29-23(12-17)31-24(35)3-2-9-34-10-8-28-22(14-34)25(36)37/h4-7,11-13,22,28H,2-3,8-10,14H2,1H3,(H,36,37)(H2,29,30,31,33,35).
What are the key properties of 4-[4-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-4-oxobutyl]piperazine-2-carboxylic acid?
4-[4-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-4-oxobutyl]piperazine-2-carboxylic acid has a molecular weight of 527.99 g/mol, XLogP of 3.46, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-4-oxobutyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 175411676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).