methyl 6-amino-4-[3-(N-carbamoyl-4-fluoroanilino)phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate

C24H21FN4O6 — CID 165390463

IUPACmethyl 6-amino-4-[3-(N-carbamoyl-4-fluoroanilino)phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
SMILESCOC(=O)CC1=C(C(=O)OC)C(c2cccc(N(C(N)=O)c3ccc(F)cc3)c2)C(C#N)=C(N)O1
InChIInChI=1S/C24H21FN4O6/c1-33-19(30)11-18-21(23(31)34-2)20(17(12-26)22(27)35-18)13-4-3-5-16(10-13)29(24(28)32)15-8-6-14(25)7-9-15/h3-10,20H,11,27H2,1-2H3,(H2,28,32)
InChIKeyJBJFMNVLQFFPLS-UHFFFAOYSA-N
MW480.45 g/mol
LogP2.84
Rot. Bonds6

About methyl 6-amino-4-[3-(N-carbamoyl-4-fluoroanilino)phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate

methyl 6-amino-4-[3-(N-carbamoyl-4-fluoroanilino)phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate (PubChem CID 165390463) has the molecular formula C24H21FN4O6 and a molecular weight of 480.45 g/mol. Its IUPAC name is methyl 6-amino-4-[3-(N-carbamoyl-4-fluoroanilino)phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-4-[3-(N-carbamoyl-4-fluoroanilino)phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
PubChem CID165390463
Molecular FormulaC24H21FN4O6
Molecular Weight480.45 g/mol
Exact Mass480.14
IUPAC Namemethyl 6-amino-4-[3-(N-carbamoyl-4-fluoroanilino)phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
SMILESCOC(=O)CC1=C(C(=O)OC)C(c2cccc(N(C(N)=O)c3ccc(F)cc3)c2)C(C#N)=C(N)O1
InChIInChI=1S/C24H21FN4O6/c1-33-19(30)11-18-21(23(31)34-2)20(17(12-26)22(27)35-18)13-4-3-5-16(10-13)29(24(28)32)15-8-6-14(25)7-9-15/h3-10,20H,11,27H2,1-2H3,(H2,28,32)
InChIKeyJBJFMNVLQFFPLS-UHFFFAOYSA-N
XLogP2.84
TPSA157.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 6-amino-5-cyano-1-(4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 164670992
Ethyl 2-amino-5-cyano-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-1,4-dihydro-3-pyridinecarboxylate
CID 21110161
Ethyl 6-amino-5-cyano-4-(4-cyanophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]-1,4-dihydro-3-pyridinecarboxylate
CID 21110182
dimethyl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 58922409
5-O-[(2S)-4-ethoxy-4-oxobutan-2-yl] 3-O-ethyl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 58922441
5-O-tert-butyl 3-O-methyl 2-cyano-4-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 140088850
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
methyl 6-amino-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 147416889
methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4H-pyran-3-carboxylate
CID 147795357
methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4H-pyran-3-carboxylate
CID 148069472
methyl 6-amino-5-cyano-4-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 149282345
methyl 6-amino-4-[3-[N-carbamoyl-4-(trifluoromethyl)anilino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 165390448

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-4-[3-(N-carbamoyl-4-fluoroanilino)phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
The IUPAC name of methyl 6-amino-4-[3-(N-carbamoyl-4-fluoroanilino)phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate (CID 165390463) is methyl 6-amino-4-[3-(N-carbamoyl-4-fluoroanilino)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-fluoroanilino)phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
The canonical SMILES for methyl 6-amino-4-[3-(N-carbamoyl-4-fluoroanilino)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(F)cc3)c2)C(C#N)=C(N)O1.
What is the InChIKey of methyl 6-amino-4-[3-(N-carbamoyl-4-fluoroanilino)phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
The InChIKey is JBJFMNVLQFFPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O6/c1-33-19(30)11-18-21(23(31)34-2)20(17(12-26)22(27)35-18)13-4-3-5-16(10-13)29(24(28)32)15-8-6-14(25)7-9-15/h3-10,20H,11,27H2,1-2H3,(H2,28,32).
What are the key properties of methyl 6-amino-4-[3-(N-carbamoyl-4-fluoroanilino)phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
methyl 6-amino-4-[3-(N-carbamoyl-4-fluoroanilino)phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate has a molecular weight of 480.45 g/mol, XLogP of 2.84, 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-fluoroanilino)phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 165390463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).