dimethyl 6-amino-5-cyano-1-[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

C30H26F3N5O4 — CID 168642009

IUPACdimethyl 6-amino-5-cyano-1-[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(-c3cc(C(F)(F)F)cnc3N(C)C)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C30H26F3N5O4/c1-37(2)27-21(14-19(16-36-27)30(31,32)33)18-11-8-12-20(13-18)38-25(29(40)42-4)24(28(39)41-3)23(22(15-34)26(38)35)17-9-6-5-7-10-17/h5-14,16,23H,35H2,1-4H3
InChIKeyPFYIVTPVORVNKZ-UHFFFAOYSA-N
MW577.56 g/mol
LogP4.73
Rot. Bonds6

About dimethyl 6-amino-5-cyano-1-[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168642009) has the molecular formula C30H26F3N5O4 and a molecular weight of 577.56 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168642009
Molecular FormulaC30H26F3N5O4
Molecular Weight577.56 g/mol
Exact Mass577.19
IUPAC Namedimethyl 6-amino-5-cyano-1-[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(-c3cc(C(F)(F)F)cnc3N(C)C)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C30H26F3N5O4/c1-37(2)27-21(14-19(16-36-27)30(31,32)33)18-11-8-12-20(13-18)38-25(29(40)42-4)24(28(39)41-3)23(22(15-34)26(38)35)17-9-6-5-7-10-17/h5-14,16,23H,35H2,1-4H3
InChIKeyPFYIVTPVORVNKZ-UHFFFAOYSA-N
XLogP4.73
TPSA121.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.56
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

dimethyl 6-amino-5-cyano-1-[3-(2,4-dimethoxyphenyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644387
dimethyl 6-amino-5-cyano-1-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643881
dimethyl 6-amino-1-[3,4-bis(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644845
dimethyl 6-amino-5-cyano-1-[3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643226
dimethyl 6-amino-5-cyano-1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642176
dimethyl 6-amino-5-cyano-1-[3-(5-methoxycarbonylfuran-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645659
dimethyl 6-amino-1-(3-bromophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600942
dimethyl 6-amino-1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643120
dimethyl 6-amino-5-cyano-1-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643107
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168642221
dimethyl 6-amino-5-cyano-1-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644824
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168642009) is dimethyl 6-amino-5-cyano-1-[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(-c3cc(C(F)(F)F)cnc3N(C)C)c2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is PFYIVTPVORVNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O4/c1-37(2)27-21(14-19(16-36-27)30(31,32)33)18-11-8-12-20(13-18)38-25(29(40)42-4)24(28(39)41-3)23(22(15-34)26(38)35)17-9-6-5-7-10-17/h5-14,16,23H,35H2,1-4H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 577.56 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168642009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).