About N-[3-[[4-[5-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide
N-[3-[[4-[5-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 135313938) has the molecular formula C27H26FN5O3
and a molecular weight of 487.54 g/mol. Its IUPAC name is N-[3-[[4-[5-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[3-[[4-[5-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide |
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| PubChem CID | 135313938 |
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| Molecular Formula | C27H26FN5O3 |
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| Molecular Weight | 487.54 g/mol |
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| Exact Mass | 487.20 |
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| IUPAC Name | N-[3-[[4-[5-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3nc(CCCO)[nH]c3-c3ccc(F)cc3)ccn2)c1 |
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| InChI | InChI=1S/C27H26FN5O3/c1-3-25(35)30-20-10-11-22(36-2)21(16-20)31-24-15-18(12-13-29-24)27-26(17-6-8-19(28)9-7-17)32-23(33-27)5-4-14-34/h3,6-13,15-16,34H,1,4-5,14H2,2H3,(H,29,31)(H,30,35)(H,32,33) |
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| InChIKey | MMTJMDKKUIMADW-UHFFFAOYSA-N |
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| XLogP | 5.08 |
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| TPSA | 112.16 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 487.54 |
| LogP ≤ 5 | 5.08 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[[4-[5-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[[4-[5-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide (CID 135313938) is N-[3-[[4-[5-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[4-[5-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[4-[5-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3nc(CCCO)[nH]c3-c3ccc(F)cc3)ccn2)c1.
What is the InChIKey of N-[3-[[4-[5-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is MMTJMDKKUIMADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O3/c1-3-25(35)30-20-10-11-22(36-2)21(16-20)31-24-15-18(12-13-29-24)27-26(17-6-8-19(28)9-7-17)32-23(33-27)5-4-14-34/h3,6-13,15-16,34H,1,4-5,14H2,2H3,(H,29,31)(H,30,35)(H,32,33).
What are the key properties of N-[3-[[4-[5-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide?
N-[3-[[4-[5-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 487.54 g/mol, XLogP of 5.08, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[5-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 135313938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).