About methyl 6-amino-4-[3-[N-carbamoyl-4-(trifluoromethyl)anilino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
methyl 6-amino-4-[3-[N-carbamoyl-4-(trifluoromethyl)anilino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate (PubChem CID 165390448) has the molecular formula C25H21F3N4O6
and a molecular weight of 530.46 g/mol. Its IUPAC name is methyl 6-amino-4-[3-[N-carbamoyl-4-(trifluoromethyl)anilino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate.
Molecular Properties
| Compound Name | methyl 6-amino-4-[3-[N-carbamoyl-4-(trifluoromethyl)anilino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate |
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| PubChem CID | 165390448 |
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| Molecular Formula | C25H21F3N4O6 |
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| Molecular Weight | 530.46 g/mol |
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| Exact Mass | 530.14 |
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| IUPAC Name | methyl 6-amino-4-[3-[N-carbamoyl-4-(trifluoromethyl)anilino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate |
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| SMILES | COC(=O)CC1=C(C(=O)OC)C(c2cccc(N(C(N)=O)c3ccc(C(F)(F)F)cc3)c2)C(C#N)=C(N)O1 |
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| InChI | InChI=1S/C25H21F3N4O6/c1-36-19(33)11-18-21(23(34)37-2)20(17(12-29)22(30)38-18)13-4-3-5-16(10-13)32(24(31)35)15-8-6-14(7-9-15)25(26,27)28/h3-10,20H,11,30H2,1-2H3,(H2,31,35) |
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| InChIKey | KFWLFBTXVQPJRM-UHFFFAOYSA-N |
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| XLogP | 3.72 |
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| TPSA | 157.97 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 530.46 |
| LogP ≤ 5 | 3.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of methyl 6-amino-4-[3-[N-carbamoyl-4-(trifluoromethyl)anilino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
The IUPAC name of methyl 6-amino-4-[3-[N-carbamoyl-4-(trifluoromethyl)anilino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate (CID 165390448) is methyl 6-amino-4-[3-[N-carbamoyl-4-(trifluoromethyl)anilino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl 6-amino-4-[3-[N-carbamoyl-4-(trifluoromethyl)anilino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
The canonical SMILES for methyl 6-amino-4-[3-[N-carbamoyl-4-(trifluoromethyl)anilino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate is COC(=O)CC1=C(C(=O)OC)C(c2cccc(N(C(N)=O)c3ccc(C(F)(F)F)cc3)c2)C(C#N)=C(N)O1.
What is the InChIKey of methyl 6-amino-4-[3-[N-carbamoyl-4-(trifluoromethyl)anilino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
The InChIKey is KFWLFBTXVQPJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O6/c1-36-19(33)11-18-21(23(34)37-2)20(17(12-29)22(30)38-18)13-4-3-5-16(10-13)32(24(31)35)15-8-6-14(7-9-15)25(26,27)28/h3-10,20H,11,30H2,1-2H3,(H2,31,35).
What are the key properties of methyl 6-amino-4-[3-[N-carbamoyl-4-(trifluoromethyl)anilino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
methyl 6-amino-4-[3-[N-carbamoyl-4-(trifluoromethyl)anilino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate has a molecular weight of 530.46 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-4-[3-[N-carbamoyl-4-(trifluoromethyl)anilino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 165390448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).