About N-[3-[[7-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
N-[3-[[7-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide (PubChem CID 118641516) has the molecular formula C25H18ClFN6O2
and a molecular weight of 488.91 g/mol. Its IUPAC name is N-[3-[[7-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[3-[[7-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide |
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| PubChem CID | 118641516 |
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| Molecular Formula | C25H18ClFN6O2 |
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| Molecular Weight | 488.91 g/mol |
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| Exact Mass | 488.12 |
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| IUPAC Name | N-[3-[[7-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cccc(Oc2cnc3[nH]cc(-c4cnn(Cc5ccc(F)c(Cl)c5)c4)c3n2)c1 |
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| InChI | InChI=1S/C25H18ClFN6O2/c1-2-22(34)31-17-4-3-5-18(9-17)35-23-12-29-25-24(32-23)19(11-28-25)16-10-30-33(14-16)13-15-6-7-21(27)20(26)8-15/h2-12,14H,1,13H2,(H,28,29)(H,31,34) |
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| InChIKey | UOAXVHDIAIQWOL-UHFFFAOYSA-N |
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| XLogP | 5.58 |
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| TPSA | 97.72 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 488.91 |
| LogP ≤ 5 | 5.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze N-[3-[[7-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[3-[[7-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[7-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide (CID 118641516) is N-[3-[[7-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[7-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[7-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2cnc3[nH]cc(-c4cnn(Cc5ccc(F)c(Cl)c5)c4)c3n2)c1.
What is the InChIKey of N-[3-[[7-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?
The InChIKey is UOAXVHDIAIQWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN6O2/c1-2-22(34)31-17-4-3-5-18(9-17)35-23-12-29-25-24(32-23)19(11-28-25)16-10-30-33(14-16)13-15-6-7-21(27)20(26)8-15/h2-12,14H,1,13H2,(H,28,29)(H,31,34).
What are the key properties of N-[3-[[7-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?
N-[3-[[7-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 488.91 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[7-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 118641516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).