About [2-[1-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
[2-[1-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (PubChem CID 157130265) has the molecular formula C24H26ClFN6O5
and a molecular weight of 532.96 g/mol. Its IUPAC name is [2-[1-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.
Molecular Properties
| Compound Name | [2-[1-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate |
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| PubChem CID | 157130265 |
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| Molecular Formula | C24H26ClFN6O5 |
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| Molecular Weight | 532.96 g/mol |
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| Exact Mass | 532.16 |
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| IUPAC Name | [2-[1-[3-[(2-chloro-4-methylphenyl)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(C)cc2Cl)cc1F |
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| InChI | InChI=1S/C24H26ClFN6O5/c1-14-7-8-18(17(25)10-14)29-23(34)19-11-20(26)32(30-19)15(2)37-24(35)31(4)22-16(6-5-9-28-22)13-36-21(33)12-27-3/h5-11,15,27H,12-13H2,1-4H3,(H,29,34) |
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| InChIKey | BDARAXRMCBSVJJ-UHFFFAOYSA-N |
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| XLogP | 3.69 |
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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 | 532.96 |
| LogP ≤ 5 | 3.69 |
| 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-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The IUPAC name of [2-[1-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (CID 157130265) is [2-[1-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.
What is the SMILES notation for [2-[1-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The canonical SMILES for [2-[1-[3-[(2-chloro-4-methylphenyl)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(C)cc2Cl)cc1F.
What is the InChIKey of [2-[1-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The InChIKey is BDARAXRMCBSVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN6O5/c1-14-7-8-18(17(25)10-14)29-23(34)19-11-20(26)32(30-19)15(2)37-24(35)31(4)22-16(6-5-9-28-22)13-36-21(33)12-27-3/h5-11,15,27H,12-13H2,1-4H3,(H,29,34).
What are the key properties of [2-[1-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
[2-[1-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate has a molecular weight of 532.96 g/mol, XLogP of 3.69, 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-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is sourced from PubChem (CID 157130265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).