About [2-[1-[3-[(2,4-dichlorophenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
[2-[1-[3-[(2,4-dichlorophenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (PubChem CID 154649907) has the molecular formula C23H23Cl2FN6O5
and a molecular weight of 553.38 g/mol. Its IUPAC name is [2-[1-[3-[(2,4-dichlorophenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.
Molecular Properties
| Compound Name | [2-[1-[3-[(2,4-dichlorophenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate |
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| PubChem CID | 154649907 |
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| Molecular Formula | C23H23Cl2FN6O5 |
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| Molecular Weight | 553.38 g/mol |
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| Exact Mass | 552.11 |
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| IUPAC Name | [2-[1-[3-[(2,4-dichlorophenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate |
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| SMILES | CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(C(=O)Nc2ccc(Cl)cc2Cl)cc1F |
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| InChI | InChI=1S/C23H23Cl2FN6O5/c1-13(32-19(26)10-18(30-32)22(34)29-17-7-6-15(24)9-16(17)25)37-23(35)31(3)21-14(5-4-8-28-21)12-36-20(33)11-27-2/h4-10,13,27H,11-12H2,1-3H3,(H,29,34) |
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| InChIKey | WCQHBMRLBVYMFY-UHFFFAOYSA-N |
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| XLogP | 4.03 |
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| TPSA | 127.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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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 | 553.38 |
| LogP ≤ 5 | 4.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of [2-[1-[3-[(2,4-dichlorophenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The IUPAC name of [2-[1-[3-[(2,4-dichlorophenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (CID 154649907) is [2-[1-[3-[(2,4-dichlorophenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.
What is the SMILES notation for [2-[1-[3-[(2,4-dichlorophenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The canonical SMILES for [2-[1-[3-[(2,4-dichlorophenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(C(=O)Nc2ccc(Cl)cc2Cl)cc1F.
What is the InChIKey of [2-[1-[3-[(2,4-dichlorophenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The InChIKey is WCQHBMRLBVYMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN6O5/c1-13(32-19(26)10-18(30-32)22(34)29-17-7-6-15(24)9-16(17)25)37-23(35)31(3)21-14(5-4-8-28-21)12-36-20(33)11-27-2/h4-10,13,27H,11-12H2,1-3H3,(H,29,34).
What are the key properties of [2-[1-[3-[(2,4-dichlorophenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
[2-[1-[3-[(2,4-dichlorophenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate has a molecular weight of 553.38 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[3-[(2,4-dichlorophenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is sourced from PubChem (CID 154649907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).