About 1-[[[2-[5-carbamoyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid
1-[[[2-[5-carbamoyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 90446295) has the molecular formula C21H20F2N6O3
and a molecular weight of 442.43 g/mol. Its IUPAC name is 1-[[[2-[5-carbamoyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid.
Molecular Properties
| Compound Name | 1-[[[2-[5-carbamoyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid |
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| PubChem CID | 90446295 |
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| Molecular Formula | C21H20F2N6O3 |
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| Molecular Weight | 442.43 g/mol |
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| Exact Mass | 442.16 |
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| IUPAC Name | 1-[[[2-[5-carbamoyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid |
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| SMILES | CN(CC1(C(=O)O)CC1)c1nc(-c2cc(C(N)=O)n(Cc3ccccc3F)n2)ncc1F |
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| InChI | InChI=1S/C21H20F2N6O3/c1-28(11-21(6-7-21)20(31)32)19-14(23)9-25-18(26-19)15-8-16(17(24)30)29(27-15)10-12-4-2-3-5-13(12)22/h2-5,8-9H,6-7,10-11H2,1H3,(H2,24,30)(H,31,32) |
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| InChIKey | KASPVWFXHBINDA-UHFFFAOYSA-N |
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| XLogP | 2.07 |
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| TPSA | 127.23 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 | 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 | 442.43 |
| LogP ≤ 5 | 2.07 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-[[[2-[5-carbamoyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[[2-[5-carbamoyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid (CID 90446295) is 1-[[[2-[5-carbamoyl-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-carbamoyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[[2-[5-carbamoyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid is CN(CC1(C(=O)O)CC1)c1nc(-c2cc(C(N)=O)n(Cc3ccccc3F)n2)ncc1F.
What is the InChIKey of 1-[[[2-[5-carbamoyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is KASPVWFXHBINDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O3/c1-28(11-21(6-7-21)20(31)32)19-14(23)9-25-18(26-19)15-8-16(17(24)30)29(27-15)10-12-4-2-3-5-13(12)22/h2-5,8-9H,6-7,10-11H2,1H3,(H2,24,30)(H,31,32).
What are the key properties of 1-[[[2-[5-carbamoyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[[2-[5-carbamoyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 442.43 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-[5-carbamoyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90446295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).