About 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide (PubChem CID 155286727) has the molecular formula C26H26FN7O3
and a molecular weight of 503.54 g/mol. Its IUPAC name is 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide.
Molecular Properties
| Compound Name | 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide |
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| PubChem CID | 155286727 |
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| Molecular Formula | C26H26FN7O3 |
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| Molecular Weight | 503.54 g/mol |
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| Exact Mass | 503.21 |
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| IUPAC Name | 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide |
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| SMILES | CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C)c(F)cn3)cc2)c(C(N)=O)n1N |
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| InChI | InChI=1S/C26H26FN7O3/c1-3-6-21(35)33-12-5-4-7-19(33)25-32-22(23(24(28)36)34(25)29)16-8-10-17(11-9-16)26(37)31-20-13-15(2)18(27)14-30-20/h8-11,13-14,19H,4-5,7,12,29H2,1-2H3,(H2,28,36)(H,30,31,37)/t19-/m0/s1 |
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| InChIKey | VHUWNCIMWYRTIU-IBGZPJMESA-N |
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| XLogP | 2.53 |
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| TPSA | 149.23 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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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 | 503.54 |
| LogP ≤ 5 | 2.53 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?
The IUPAC name of 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide (CID 155286727) is 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?
The canonical SMILES for 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide is CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C)c(F)cn3)cc2)c(C(N)=O)n1N.
What is the InChIKey of 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?
The InChIKey is VHUWNCIMWYRTIU-IBGZPJMESA-N. The full InChI is InChI=1S/C26H26FN7O3/c1-3-6-21(35)33-12-5-4-7-19(33)25-32-22(23(24(28)36)34(25)29)16-8-10-17(11-9-16)26(37)31-20-13-15(2)18(27)14-30-20/h8-11,13-14,19H,4-5,7,12,29H2,1-2H3,(H2,28,36)(H,30,31,37)/t19-/m0/s1.
What are the key properties of 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?
3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide has a molecular weight of 503.54 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 155286727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).