About N-[3-[5-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]formamide
N-[3-[5-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]formamide (PubChem CID 143646175) has the molecular formula C25H29FN6O2
and a molecular weight of 464.55 g/mol. Its IUPAC name is N-[3-[5-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]formamide.
Molecular Properties
| Compound Name | N-[3-[5-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]formamide |
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| PubChem CID | 143646175 |
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| Molecular Formula | C25H29FN6O2 |
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| Molecular Weight | 464.55 g/mol |
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| Exact Mass | 464.23 |
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| IUPAC Name | N-[3-[5-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]formamide |
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| SMILES | Cc1c(NC=O)cccc1-c1cc(Nc2ccc(N3CCN(CCF)CC3)cn2)c(=O)n(C)c1 |
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| InChI | InChI=1S/C25H29FN6O2/c1-18-21(4-3-5-22(18)28-17-33)19-14-23(25(34)30(2)16-19)29-24-7-6-20(15-27-24)32-12-10-31(9-8-26)11-13-32/h3-7,14-17H,8-13H2,1-2H3,(H,27,29)(H,28,33) |
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| InChIKey | HRHCXEUSVCZWSD-UHFFFAOYSA-N |
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| XLogP | 3.16 |
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| TPSA | 82.50 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 | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 464.55 |
| LogP ≤ 5 | 3.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[5-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]formamide?
The IUPAC name of N-[3-[5-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]formamide (CID 143646175) is N-[3-[5-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]formamide.
What is the SMILES notation for N-[3-[5-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]formamide?
The canonical SMILES for N-[3-[5-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]formamide is Cc1c(NC=O)cccc1-c1cc(Nc2ccc(N3CCN(CCF)CC3)cn2)c(=O)n(C)c1.
What is the InChIKey of N-[3-[5-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]formamide?
The InChIKey is HRHCXEUSVCZWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O2/c1-18-21(4-3-5-22(18)28-17-33)19-14-23(25(34)30(2)16-19)29-24-7-6-20(15-27-24)32-12-10-31(9-8-26)11-13-32/h3-7,14-17H,8-13H2,1-2H3,(H,27,29)(H,28,33).
What are the key properties of N-[3-[5-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]formamide?
N-[3-[5-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]formamide has a molecular weight of 464.55 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]formamide is sourced from PubChem (CID 143646175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).