methyl 6-amino-5-cyano-4-[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate

C25H20F4N4O6 — CID 147307953

About methyl 6-amino-5-cyano-4-[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate

methyl 6-amino-5-cyano-4-[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate (PubChem CID 147307953) has the molecular formula C25H20F4N4O6 and a molecular weight of 548.45 g/mol. Its IUPAC name is methyl 6-amino-5-cyano-4-[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-amino-5-cyano-4-[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
• PubChem CID: 147307953
• Molecular Formula: C25H20F4N4O6
• Molecular Weight: 548.45 g/mol
• Exact Mass: 548.13
• IUPAC Name: methyl 6-amino-5-cyano-4-[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
• SMILES: COC(=O)CC1=C(C(=O)OC)C(c2cccc(NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2)C(C#N)=C(N)O1
• InChI: InChI=1S/C25H20F4N4O6/c1-37-19(34)10-18-21(23(35)38-2)20(15(11-30)22(31)39-18)12-4-3-5-13(8-12)32-24(36)33-14-6-7-17(26)16(9-14)25(27,28)29/h3-9,20H,10,31H2,1-2H3,(H2,32,33,36)
• InChIKey: CXJOLZIJFIKYAU-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 152.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.45
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-cyano-4-[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate?

The IUPAC name of methyl 6-amino-5-cyano-4-[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate (CID 147307953) is methyl 6-amino-5-cyano-4-[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate.

What is the SMILES notation for methyl 6-amino-5-cyano-4-[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate?

The canonical SMILES for methyl 6-amino-5-cyano-4-[3-[[4-fluoro-3-(trifluoromethyl)phenyl]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)c(C(F)(F)F)c3)c2)C(C#N)=C(N)O1.

What is the InChIKey of methyl 6-amino-5-cyano-4-[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate?

The InChIKey is CXJOLZIJFIKYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4O6/c1-37-19(34)10-18-21(23(35)38-2)20(15(11-30)22(31)39-18)12-4-3-5-13(8-12)32-24(36)33-14-6-7-17(26)16(9-14)25(27,28)29/h3-9,20H,10,31H2,1-2H3,(H2,32,33,36).

What are the key properties of methyl 6-amino-5-cyano-4-[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate?

methyl 6-amino-5-cyano-4-[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate has a molecular weight of 548.45 g/mol, XLogP of 4.29, 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-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 147307953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).