methyl 6-amino-4-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

C22H18BrFN2O4 — CID 4767155

IUPACmethyl 6-amino-4-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(Br)ccc1OCc1cccc(F)c1
InChIInChI=1S/C22H18BrFN2O4/c1-12-19(22(27)28-2)20(17(10-25)21(26)30-12)16-9-14(23)6-7-18(16)29-11-13-4-3-5-15(24)8-13/h3-9,20H,11,26H2,1-2H3
InChIKeyKISCCUGARRQLCY-UHFFFAOYSA-N
MW473.30 g/mol
LogP4.42
Rot. Bonds5

About methyl 6-amino-4-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

methyl 6-amino-4-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 4767155) has the molecular formula C22H18BrFN2O4 and a molecular weight of 473.30 g/mol. Its IUPAC name is methyl 6-amino-4-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-4-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID4767155
Molecular FormulaC22H18BrFN2O4
Molecular Weight473.30 g/mol
Exact Mass472.04
IUPAC Namemethyl 6-amino-4-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(Br)ccc1OCc1cccc(F)c1
InChIInChI=1S/C22H18BrFN2O4/c1-12-19(22(27)28-2)20(17(10-25)21(26)30-12)16-9-14(23)6-7-18(16)29-11-13-4-3-5-15(24)8-13/h3-9,20H,11,26H2,1-2H3
InChIKeyKISCCUGARRQLCY-UHFFFAOYSA-N
XLogP4.42
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.30
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-amino-4-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate with MolForge

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Related Compounds

ethyl (4R)-6-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 51389091
ethyl 6-amino-5-cyano-4-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 4267394
methyl (4R)-6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 682282
2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 5079449
methyl 6-amino-5-cyano-4-(3-ethoxy-2-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 4308090
ethyl 6-amino-4-[2-[(3-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390997
methyl (4R)-6-amino-5-cyano-4-(3-ethoxy-2-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 1036495
methyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2892957
methyl 6-amino-5-cyano-4-(2,5-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3240776
methyl (4R)-6-amino-4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 40737408
ethyl 6-amino-4-(5-bromo-2-methoxyphenyl)-5-cyano-2-(methoxymethyl)-4H-pyran-3-carboxylate
CID 56693859
(4S)-6-amino-4-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 126141830

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-4-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of methyl 6-amino-4-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 4767155) is methyl 6-amino-4-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl 6-amino-4-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for methyl 6-amino-4-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is COC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(Br)ccc1OCc1cccc(F)c1.
What is the InChIKey of methyl 6-amino-4-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is KISCCUGARRQLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrFN2O4/c1-12-19(22(27)28-2)20(17(10-25)21(26)30-12)16-9-14(23)6-7-18(16)29-11-13-4-3-5-15(24)8-13/h3-9,20H,11,26H2,1-2H3.
What are the key properties of methyl 6-amino-4-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
methyl 6-amino-4-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 473.30 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-4-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 4767155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).