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

C25H16Cl2F7N3O4 — CID 168641444

IUPACdimethyl 6-amino-5-cyano-1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2Cl)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C25H16Cl2F7N3O4/c1-40-21(38)17-16(11-6-4-3-5-7-11)13(10-35)20(36)37(19(17)22(39)41-2)18-14(26)8-12(9-15(18)27)23(28,24(29,30)31)25(32,33)34/h3-9,16H,36H2,1-2H3
InChIKeyPXWRYKZRVQOJAA-UHFFFAOYSA-N
MW626.31 g/mol
LogP6.18
Rot. Bonds5

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

dimethyl 6-amino-5-cyano-1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168641444) has the molecular formula C25H16Cl2F7N3O4 and a molecular weight of 626.31 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168641444
Molecular FormulaC25H16Cl2F7N3O4
Molecular Weight626.31 g/mol
Exact Mass625.04
IUPAC Namedimethyl 6-amino-5-cyano-1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2Cl)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C25H16Cl2F7N3O4/c1-40-21(38)17-16(11-6-4-3-5-7-11)13(10-35)20(36)37(19(17)22(39)41-2)18-14(26)8-12(9-15(18)27)23(28,24(29,30)31)25(32,33)34/h3-9,16H,36H2,1-2H3
InChIKeyPXWRYKZRVQOJAA-UHFFFAOYSA-N
XLogP6.18
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.31
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 6-amino-1-[2-chloro-6-cyano-4-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644313
dimethyl 6-amino-1-[2-chloro-6-iodo-4-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645276
dimethyl 1-(4-acetyl-2,6-dichlorophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641071
dimethyl 6-amino-5-cyano-1-(2,4-dichloro-6-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642746
dimethyl 6-amino-5-cyano-4-phenyl-1-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168643607
2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dichlorobenzoic acid
CID 168645480
dimethyl 6-amino-1-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642292
dimethyl 6-amino-1-(2-bromo-6-chloro-3,4-dimethylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644303
dimethyl 6-amino-5-cyano-4-phenyl-1-(2,3,5,6-tetrafluorophenyl)-4H-pyridine-2,3-dicarboxylate
CID 168641281
dimethyl 6-amino-1-[2-chloro-4-(trifluoromethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641438
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4,5-dichlorobenzoic acid
CID 168642547

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168641444) is dimethyl 6-amino-5-cyano-1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2Cl)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is PXWRYKZRVQOJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2F7N3O4/c1-40-21(38)17-16(11-6-4-3-5-7-11)13(10-35)20(36)37(19(17)22(39)41-2)18-14(26)8-12(9-15(18)27)23(28,24(29,30)31)25(32,33)34/h3-9,16H,36H2,1-2H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 626.31 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168641444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).