dimethyl 6-amino-5-cyano-1-[5-fluoro-2-(tetrazol-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

C23H18FN7O4 — CID 168643648

IUPACdimethyl 6-amino-5-cyano-1-[5-fluoro-2-(tetrazol-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(F)ccc2-n2cnnn2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H18FN7O4/c1-34-22(32)19-18(13-6-4-3-5-7-13)15(11-25)21(26)31(20(19)23(33)35-2)17-10-14(24)8-9-16(17)30-12-27-28-29-30/h3-10,12,18H,26H2,1-2H3
InChIKeyVXZXFRNSCHPUCH-UHFFFAOYSA-N
MW475.44 g/mol
LogP1.70
Rot. Bonds5

About dimethyl 6-amino-5-cyano-1-[5-fluoro-2-(tetrazol-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-[5-fluoro-2-(tetrazol-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168643648) has the molecular formula C23H18FN7O4 and a molecular weight of 475.44 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[5-fluoro-2-(tetrazol-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[5-fluoro-2-(tetrazol-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168643648
Molecular FormulaC23H18FN7O4
Molecular Weight475.44 g/mol
Exact Mass475.14
IUPAC Namedimethyl 6-amino-5-cyano-1-[5-fluoro-2-(tetrazol-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(F)ccc2-n2cnnn2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H18FN7O4/c1-34-22(32)19-18(13-6-4-3-5-7-13)15(11-25)21(26)31(20(19)23(33)35-2)17-10-14(24)8-9-16(17)30-12-27-28-29-30/h3-10,12,18H,26H2,1-2H3
InChIKeyVXZXFRNSCHPUCH-UHFFFAOYSA-N
XLogP1.70
TPSA149.25 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.44
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze dimethyl 6-amino-5-cyano-1-[5-fluoro-2-(tetrazol-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-5-cyano-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644050
dimethyl 6-amino-5-cyano-1-(5-fluoro-2-propan-2-yloxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643567
dimethyl 6-amino-5-cyano-1-(2,3-dichloro-4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641576
dimethyl 6-amino-5-cyano-1-[2-(2,2-dimethylpropoxy)-5-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643570
dimethyl 6-amino-5-cyano-1-(2,4-difluoro-5-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643444
dimethyl 6-amino-1-[2-chloro-5-fluoro-3-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643532
dimethyl 6-amino-5-cyano-1-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643026
dimethyl 6-amino-5-cyano-4-phenyl-1-(2,3,5,6-tetrafluorophenyl)-4H-pyridine-2,3-dicarboxylate
CID 168641281
2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluorophenyl]acetic acid
CID 168643929
dimethyl 6-amino-1-(5-chloro-2,3-difluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645677
dimethyl 6-amino-5-cyano-1-(4-fluoro-2-methoxy-3-methoxycarbonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643964
dimethyl 6-amino-1-(4-chloro-2-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645484

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[5-fluoro-2-(tetrazol-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[5-fluoro-2-(tetrazol-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168643648) is dimethyl 6-amino-5-cyano-1-[5-fluoro-2-(tetrazol-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[5-fluoro-2-(tetrazol-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[5-fluoro-2-(tetrazol-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(F)ccc2-n2cnnn2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[5-fluoro-2-(tetrazol-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is VXZXFRNSCHPUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN7O4/c1-34-22(32)19-18(13-6-4-3-5-7-13)15(11-25)21(26)31(20(19)23(33)35-2)17-10-14(24)8-9-16(17)30-12-27-28-29-30/h3-10,12,18H,26H2,1-2H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[5-fluoro-2-(tetrazol-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[5-fluoro-2-(tetrazol-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 475.44 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[5-fluoro-2-(tetrazol-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168643648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).