About 2-(1,2-dimethyl-4-phenylpyrrol-3-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-hydroxyacetamide
2-(1,2-dimethyl-4-phenylpyrrol-3-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-hydroxyacetamide (PubChem CID 175176752) has the molecular formula C28H29FN6O2
and a molecular weight of 500.58 g/mol. Its IUPAC name is 2-(1,2-dimethyl-4-phenylpyrrol-3-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-hydroxyacetamide.
Molecular Properties
| Compound Name | 2-(1,2-dimethyl-4-phenylpyrrol-3-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-hydroxyacetamide |
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| PubChem CID | 175176752 |
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| Molecular Formula | C28H29FN6O2 |
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| Molecular Weight | 500.58 g/mol |
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| Exact Mass | 500.23 |
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| IUPAC Name | 2-(1,2-dimethyl-4-phenylpyrrol-3-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-hydroxyacetamide |
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| SMILES | Cc1c(C(O)C(=O)Nc2ccc(N3CCN(c4ncc(F)cn4)CC3)cc2)c(-c2ccccc2)cn1C |
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| InChI | InChI=1S/C28H29FN6O2/c1-19-25(24(18-33(19)2)20-6-4-3-5-7-20)26(36)27(37)32-22-8-10-23(11-9-22)34-12-14-35(15-13-34)28-30-16-21(29)17-31-28/h3-11,16-18,26,36H,12-15H2,1-2H3,(H,32,37) |
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| InChIKey | CHVVTRKDHKMVMI-UHFFFAOYSA-N |
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| XLogP | 3.93 |
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| TPSA | 86.52 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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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 | 500.58 |
| LogP ≤ 5 | 3.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(1,2-dimethyl-4-phenylpyrrol-3-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-hydroxyacetamide?
The IUPAC name of 2-(1,2-dimethyl-4-phenylpyrrol-3-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-hydroxyacetamide (CID 175176752) is 2-(1,2-dimethyl-4-phenylpyrrol-3-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-hydroxyacetamide.
What is the SMILES notation for 2-(1,2-dimethyl-4-phenylpyrrol-3-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-hydroxyacetamide?
The canonical SMILES for 2-(1,2-dimethyl-4-phenylpyrrol-3-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-hydroxyacetamide is Cc1c(C(O)C(=O)Nc2ccc(N3CCN(c4ncc(F)cn4)CC3)cc2)c(-c2ccccc2)cn1C.
What is the InChIKey of 2-(1,2-dimethyl-4-phenylpyrrol-3-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-hydroxyacetamide?
The InChIKey is CHVVTRKDHKMVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O2/c1-19-25(24(18-33(19)2)20-6-4-3-5-7-20)26(36)27(37)32-22-8-10-23(11-9-22)34-12-14-35(15-13-34)28-30-16-21(29)17-31-28/h3-11,16-18,26,36H,12-15H2,1-2H3,(H,32,37).
What are the key properties of 2-(1,2-dimethyl-4-phenylpyrrol-3-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-hydroxyacetamide?
2-(1,2-dimethyl-4-phenylpyrrol-3-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-hydroxyacetamide has a molecular weight of 500.58 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dimethyl-4-phenylpyrrol-3-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-hydroxyacetamide is sourced from PubChem (CID 175176752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).