About 1-[[[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid
1-[[[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 90446339) has the molecular formula C22H21F2N5O3
and a molecular weight of 441.44 g/mol. Its IUPAC name is 1-[[[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid.
Molecular Properties
| Compound Name | 1-[[[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid |
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| PubChem CID | 90446339 |
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| Molecular Formula | C22H21F2N5O3 |
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| Molecular Weight | 441.44 g/mol |
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| Exact Mass | 441.16 |
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| IUPAC Name | 1-[[[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid |
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| SMILES | CC(=O)c1cc(-c2ncc(F)c(N(C)CC3(C(=O)O)CC3)n2)nn1Cc1ccccc1F |
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| InChI | InChI=1S/C22H21F2N5O3/c1-13(30)18-9-17(27-29(18)11-14-5-3-4-6-15(14)23)19-25-10-16(24)20(26-19)28(2)12-22(7-8-22)21(31)32/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,31,32) |
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| InChIKey | SPUHBAGWTMTRIN-UHFFFAOYSA-N |
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| XLogP | 3.17 |
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| TPSA | 101.21 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 32 |
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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 | 441.44 |
| LogP ≤ 5 | 3.17 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-[[[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid (CID 90446339) is 1-[[[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid is CC(=O)c1cc(-c2ncc(F)c(N(C)CC3(C(=O)O)CC3)n2)nn1Cc1ccccc1F.
What is the InChIKey of 1-[[[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is SPUHBAGWTMTRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O3/c1-13(30)18-9-17(27-29(18)11-14-5-3-4-6-15(14)23)19-25-10-16(24)20(26-19)28(2)12-22(7-8-22)21(31)32/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,31,32).
What are the key properties of 1-[[[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 441.44 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90446339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).