About N-[5-[(E)-2-amino-1-[[4-chloro-5-(methylamino)-6-nitro-3-pyridinyl]oxy]ethenyl]pyrazin-2-yl]-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]cyclopropanecarboxamide
N-[5-[(E)-2-amino-1-[[4-chloro-5-(methylamino)-6-nitro-3-pyridinyl]oxy]ethenyl]pyrazin-2-yl]-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]cyclopropanecarboxamide (PubChem CID 164558800) has the molecular formula C22H25ClF2N8O4
and a molecular weight of 538.94 g/mol. Its IUPAC name is N-[5-[(E)-2-amino-1-[[4-chloro-5-(methylamino)-6-nitro-3-pyridinyl]oxy]ethenyl]pyrazin-2-yl]-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]cyclopropanecarboxamide.
Molecular Properties
| Compound Name | N-[5-[(E)-2-amino-1-[[4-chloro-5-(methylamino)-6-nitro-3-pyridinyl]oxy]ethenyl]pyrazin-2-yl]-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]cyclopropanecarboxamide |
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| PubChem CID | 164558800 |
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| Molecular Formula | C22H25ClF2N8O4 |
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| Molecular Weight | 538.94 g/mol |
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| Exact Mass | 538.17 |
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| IUPAC Name | N-[5-[(E)-2-amino-1-[[4-chloro-5-(methylamino)-6-nitro-3-pyridinyl]oxy]ethenyl]pyrazin-2-yl]-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]cyclopropanecarboxamide |
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| SMILES | CNc1c([N+](=O)[O-])ncc(O/C(=C/N)c2cnc(N(CCN3CCC(F)(F)C3)C(=O)C3CC3)cn2)c1Cl |
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| InChI | InChI=1S/C22H25ClF2N8O4/c1-27-19-18(23)16(10-30-20(19)33(35)36)37-15(8-26)14-9-29-17(11-28-14)32(21(34)13-2-3-13)7-6-31-5-4-22(24,25)12-31/h8-11,13,27H,2-7,12,26H2,1H3/b15-8+ |
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| InChIKey | VJEWKLTUAWUGQE-OVCLIPMQSA-N |
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| XLogP | 2.89 |
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| TPSA | 152.64 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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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 | 538.94 |
| LogP ≤ 5 | 2.89 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[(E)-2-amino-1-[[4-chloro-5-(methylamino)-6-nitro-3-pyridinyl]oxy]ethenyl]pyrazin-2-yl]-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[(E)-2-amino-1-[[4-chloro-5-(methylamino)-6-nitro-3-pyridinyl]oxy]ethenyl]pyrazin-2-yl]-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]cyclopropanecarboxamide (CID 164558800) is N-[5-[(E)-2-amino-1-[[4-chloro-5-(methylamino)-6-nitro-3-pyridinyl]oxy]ethenyl]pyrazin-2-yl]-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[(E)-2-amino-1-[[4-chloro-5-(methylamino)-6-nitro-3-pyridinyl]oxy]ethenyl]pyrazin-2-yl]-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[(E)-2-amino-1-[[4-chloro-5-(methylamino)-6-nitro-3-pyridinyl]oxy]ethenyl]pyrazin-2-yl]-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]cyclopropanecarboxamide is CNc1c([N+](=O)[O-])ncc(O/C(=C/N)c2cnc(N(CCN3CCC(F)(F)C3)C(=O)C3CC3)cn2)c1Cl.
What is the InChIKey of N-[5-[(E)-2-amino-1-[[4-chloro-5-(methylamino)-6-nitro-3-pyridinyl]oxy]ethenyl]pyrazin-2-yl]-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]cyclopropanecarboxamide?
The InChIKey is VJEWKLTUAWUGQE-OVCLIPMQSA-N. The full InChI is InChI=1S/C22H25ClF2N8O4/c1-27-19-18(23)16(10-30-20(19)33(35)36)37-15(8-26)14-9-29-17(11-28-14)32(21(34)13-2-3-13)7-6-31-5-4-22(24,25)12-31/h8-11,13,27H,2-7,12,26H2,1H3/b15-8+.
What are the key properties of N-[5-[(E)-2-amino-1-[[4-chloro-5-(methylamino)-6-nitro-3-pyridinyl]oxy]ethenyl]pyrazin-2-yl]-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]cyclopropanecarboxamide?
N-[5-[(E)-2-amino-1-[[4-chloro-5-(methylamino)-6-nitro-3-pyridinyl]oxy]ethenyl]pyrazin-2-yl]-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]cyclopropanecarboxamide has a molecular weight of 538.94 g/mol, XLogP of 2.89, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-2-amino-1-[[4-chloro-5-(methylamino)-6-nitro-3-pyridinyl]oxy]ethenyl]pyrazin-2-yl]-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 164558800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).