dimethyl 6-amino-1-(2-bromo-4,6-difluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate

C22H16BrF2N3O4 — CID 168600924

IUPACdimethyl 6-amino-1-(2-bromo-4,6-difluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(F)cc(F)cc2Br)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C22H16BrF2N3O4/c1-31-21(29)17-16(11-6-4-3-5-7-11)13(10-26)20(27)28(19(17)22(30)32-2)18-14(23)8-12(24)9-15(18)25/h3-9,16H,27H2,1-2H3
InChIKeyRHFWLXKULGWKQR-UHFFFAOYSA-N
MW504.29 g/mol
LogP3.63
Rot. Bonds4

About dimethyl 6-amino-1-(2-bromo-4,6-difluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-1-(2-bromo-4,6-difluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168600924) has the molecular formula C22H16BrF2N3O4 and a molecular weight of 504.29 g/mol. Its IUPAC name is dimethyl 6-amino-1-(2-bromo-4,6-difluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-1-(2-bromo-4,6-difluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168600924
Molecular FormulaC22H16BrF2N3O4
Molecular Weight504.29 g/mol
Exact Mass503.03
IUPAC Namedimethyl 6-amino-1-(2-bromo-4,6-difluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(F)cc(F)cc2Br)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C22H16BrF2N3O4/c1-31-21(29)17-16(11-6-4-3-5-7-11)13(10-26)20(27)28(19(17)22(30)32-2)18-14(23)8-12(24)9-15(18)25/h3-9,16H,27H2,1-2H3
InChIKeyRHFWLXKULGWKQR-UHFFFAOYSA-N
XLogP3.63
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.29
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 6-amino-1-(2-bromo-4,6-difluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-1-(2-bromo-3,4,6-trifluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645453
dimethyl 6-amino-5-cyano-1-(2,4-dibromo-6-cyanophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641145
dimethyl 6-amino-5-cyano-4-phenyl-1-(2,3,5,6-tetrafluorophenyl)-4H-pyridine-2,3-dicarboxylate
CID 168641281
2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dibromobenzoic acid
CID 168645504
dimethyl 6-amino-5-cyano-4-phenyl-1-(2,4,6-tribromo-3-methylphenyl)-4H-pyridine-2,3-dicarboxylate
CID 168641522
dimethyl 6-amino-5-cyano-1-(2,4-dibromo-6-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642250
dimethyl 6-amino-5-cyano-1-(2,4-dichloro-6-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642746
dimethyl 6-amino-1-(2-bromo-5-fluoro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641607
dimethyl 6-amino-5-cyano-1-(3,5-dibromo-4-hydroxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641590
dimethyl 6-amino-1-(3-bromophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600942
dimethyl 6-amino-1-(2-bromo-4-carbamoyl-6-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642469
dimethyl 6-amino-5-cyano-1-[3-(cyanomethyl)-5-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645296

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-1-(2-bromo-4,6-difluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-1-(2-bromo-4,6-difluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168600924) is dimethyl 6-amino-1-(2-bromo-4,6-difluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-1-(2-bromo-4,6-difluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-1-(2-bromo-4,6-difluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(F)cc(F)cc2Br)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-1-(2-bromo-4,6-difluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is RHFWLXKULGWKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrF2N3O4/c1-31-21(29)17-16(11-6-4-3-5-7-11)13(10-26)20(27)28(19(17)22(30)32-2)18-14(23)8-12(24)9-15(18)25/h3-9,16H,27H2,1-2H3.
What are the key properties of dimethyl 6-amino-1-(2-bromo-4,6-difluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-1-(2-bromo-4,6-difluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 504.29 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-1-(2-bromo-4,6-difluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168600924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).