About 2-amino-5-[4-[[[5-cyano-3-[1-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]methyl]phenyl]pyridine-3-carboxylic acid
2-amino-5-[4-[[[5-cyano-3-[1-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]methyl]phenyl]pyridine-3-carboxylic acid (PubChem CID 77458903) has the molecular formula C28H23FN6O3
and a molecular weight of 510.53 g/mol. Its IUPAC name is 2-amino-5-[4-[[[5-cyano-3-[1-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]methyl]phenyl]pyridine-3-carboxylic acid.
Molecular Properties
| Compound Name | 2-amino-5-[4-[[[5-cyano-3-[1-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]methyl]phenyl]pyridine-3-carboxylic acid |
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| PubChem CID | 77458903 |
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| Molecular Formula | C28H23FN6O3 |
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| Molecular Weight | 510.53 g/mol |
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| Exact Mass | 510.18 |
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| IUPAC Name | 2-amino-5-[4-[[[5-cyano-3-[1-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]methyl]phenyl]pyridine-3-carboxylic acid |
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| SMILES | CC(NC(=O)c1cc(C#N)cnc1NCc1ccc(-c2cnc(N)c(C(=O)O)c2)cc1)c1ccc(F)cc1 |
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| InChI | InChI=1S/C28H23FN6O3/c1-16(19-6-8-22(29)9-7-19)35-27(36)24-10-18(12-30)14-34-26(24)33-13-17-2-4-20(5-3-17)21-11-23(28(37)38)25(31)32-15-21/h2-11,14-16H,13H2,1H3,(H2,31,32)(H,33,34)(H,35,36)(H,37,38) |
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| InChIKey | RQMYUBMXIVNDBL-UHFFFAOYSA-N |
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| XLogP | 4.54 |
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| TPSA | 154.02 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 510.53 |
| LogP ≤ 5 | 4.54 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-amino-5-[4-[[[5-cyano-3-[1-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]methyl]phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-amino-5-[4-[[[5-cyano-3-[1-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]methyl]phenyl]pyridine-3-carboxylic acid (CID 77458903) is 2-amino-5-[4-[[[5-cyano-3-[1-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]methyl]phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-amino-5-[4-[[[5-cyano-3-[1-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]methyl]phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-amino-5-[4-[[[5-cyano-3-[1-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]methyl]phenyl]pyridine-3-carboxylic acid is CC(NC(=O)c1cc(C#N)cnc1NCc1ccc(-c2cnc(N)c(C(=O)O)c2)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-amino-5-[4-[[[5-cyano-3-[1-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]methyl]phenyl]pyridine-3-carboxylic acid?
The InChIKey is RQMYUBMXIVNDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN6O3/c1-16(19-6-8-22(29)9-7-19)35-27(36)24-10-18(12-30)14-34-26(24)33-13-17-2-4-20(5-3-17)21-11-23(28(37)38)25(31)32-15-21/h2-11,14-16H,13H2,1H3,(H2,31,32)(H,33,34)(H,35,36)(H,37,38).
What are the key properties of 2-amino-5-[4-[[[5-cyano-3-[1-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]methyl]phenyl]pyridine-3-carboxylic acid?
2-amino-5-[4-[[[5-cyano-3-[1-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]methyl]phenyl]pyridine-3-carboxylic acid has a molecular weight of 510.53 g/mol, XLogP of 4.54, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-[[[5-cyano-3-[1-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]methyl]phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 77458903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).