About methyl 6-amino-5-cyano-4-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
methyl 6-amino-5-cyano-4-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate (PubChem CID 149282345) has the molecular formula C24H20F2N4O6
and a molecular weight of 498.44 g/mol. Its IUPAC name is methyl 6-amino-5-cyano-4-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate.
Molecular Properties
| Compound Name | methyl 6-amino-5-cyano-4-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate |
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| PubChem CID | 149282345 |
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| Molecular Formula | C24H20F2N4O6 |
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| Molecular Weight | 498.44 g/mol |
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| Exact Mass | 498.14 |
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| IUPAC Name | methyl 6-amino-5-cyano-4-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate |
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| SMILES | COC(=O)CC1=C(C(=O)OC)C(c2cccc(NC(=O)Nc3ccc(F)cc3F)c2)C(C#N)=C(N)O1 |
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| InChI | InChI=1S/C24H20F2N4O6/c1-34-19(31)10-18-21(23(32)35-2)20(15(11-27)22(28)36-18)12-4-3-5-14(8-12)29-24(33)30-17-7-6-13(25)9-16(17)26/h3-9,20H,10,28H2,1-2H3,(H2,29,30,33) |
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| InChIKey | XTEXASNMRVOMRR-UHFFFAOYSA-N |
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| XLogP | 3.41 |
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| TPSA | 152.77 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 498.44 |
| LogP ≤ 5 | 3.41 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of methyl 6-amino-5-cyano-4-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
The IUPAC name of methyl 6-amino-5-cyano-4-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate (CID 149282345) is methyl 6-amino-5-cyano-4-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-cyano-4-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-cyano-4-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate is COC(=O)CC1=C(C(=O)OC)C(c2cccc(NC(=O)Nc3ccc(F)cc3F)c2)C(C#N)=C(N)O1.
What is the InChIKey of methyl 6-amino-5-cyano-4-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
The InChIKey is XTEXASNMRVOMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O6/c1-34-19(31)10-18-21(23(32)35-2)20(15(11-27)22(28)36-18)12-4-3-5-14(8-12)29-24(33)30-17-7-6-13(25)9-16(17)26/h3-9,20H,10,28H2,1-2H3,(H2,29,30,33).
What are the key properties of methyl 6-amino-5-cyano-4-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
methyl 6-amino-5-cyano-4-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate has a molecular weight of 498.44 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-cyano-4-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 149282345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).