About ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 58799001) has the molecular formula C27H22FN5O5
and a molecular weight of 515.50 g/mol. Its IUPAC name is ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate.
Molecular Properties
| Compound Name | ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate |
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| PubChem CID | 58799001 |
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| Molecular Formula | C27H22FN5O5 |
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| Molecular Weight | 515.50 g/mol |
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| Exact Mass | 515.16 |
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| IUPAC Name | ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate |
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| SMILES | CCOC(=O)c1cn2ncc(C#N)c(Oc3ccc(NC(=O)NC(=O)Cc4ccccc4)cc3F)c2c1C |
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| InChI | InChI=1S/C27H22FN5O5/c1-3-37-26(35)20-15-33-24(16(20)2)25(18(13-29)14-30-33)38-22-10-9-19(12-21(22)28)31-27(36)32-23(34)11-17-7-5-4-6-8-17/h4-10,12,14-15H,3,11H2,1-2H3,(H2,31,32,34,36) |
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| InChIKey | RLUHSSGFUKOUNW-UHFFFAOYSA-N |
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| XLogP | 4.51 |
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| TPSA | 134.82 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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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 | 515.50 |
| LogP ≤ 5 | 4.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate (CID 58799001) is ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate is CCOC(=O)c1cn2ncc(C#N)c(Oc3ccc(NC(=O)NC(=O)Cc4ccccc4)cc3F)c2c1C.
What is the InChIKey of ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is RLUHSSGFUKOUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O5/c1-3-37-26(35)20-15-33-24(16(20)2)25(18(13-29)14-30-33)38-22-10-9-19(12-21(22)28)31-27(36)32-23(34)11-17-7-5-4-6-8-17/h4-10,12,14-15H,3,11H2,1-2H3,(H2,31,32,34,36).
What are the key properties of ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 515.50 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 58799001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).