2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3-(trifluoromethyl)benzoic acid

C24H18F3N3O6 — CID 168645499

IUPAC2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3-(trifluoromethyl)benzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(C(=O)O)cccc2C(F)(F)F)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C24H18F3N3O6/c1-35-22(33)17-16(12-7-4-3-5-8-12)14(11-28)20(29)30(19(17)23(34)36-2)18-13(21(31)32)9-6-10-15(18)24(25,26)27/h3-10,16H,29H2,1-2H3,(H,31,32)
InChIKeyRCNYHOHATXEMEB-UHFFFAOYSA-N
MW501.42 g/mol
LogP3.30
Rot. Bonds5

About 2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3-(trifluoromethyl)benzoic acid

2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3-(trifluoromethyl)benzoic acid (PubChem CID 168645499) has the molecular formula C24H18F3N3O6 and a molecular weight of 501.42 g/mol. Its IUPAC name is 2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3-(trifluoromethyl)benzoic acid
PubChem CID168645499
Molecular FormulaC24H18F3N3O6
Molecular Weight501.42 g/mol
Exact Mass501.11
IUPAC Name2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3-(trifluoromethyl)benzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(C(=O)O)cccc2C(F)(F)F)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C24H18F3N3O6/c1-35-22(33)17-16(12-7-4-3-5-8-12)14(11-28)20(29)30(19(17)23(34)36-2)18-13(21(31)32)9-6-10-15(18)24(25,26)27/h3-10,16H,29H2,1-2H3,(H,31,32)
InChIKeyRCNYHOHATXEMEB-UHFFFAOYSA-N
XLogP3.30
TPSA142.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.42
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643026
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-(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-dichlorobenzoic acid
CID 168645480
2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dibromobenzoic acid
CID 168645504
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2-morpholin-4-ylbenzoic acid
CID 168645872
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-1-[2-chloro-6-cyano-4-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644313
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
dimethyl 6-amino-1-[2-chloro-6-iodo-4-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645276
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168642969

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3-(trifluoromethyl)benzoic acid (CID 168645499) is 2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3-(trifluoromethyl)benzoic acid is COC(=O)C1=C(C(=O)OC)N(c2c(C(=O)O)cccc2C(F)(F)F)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of 2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3-(trifluoromethyl)benzoic acid?
The InChIKey is RCNYHOHATXEMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O6/c1-35-22(33)17-16(12-7-4-3-5-8-12)14(11-28)20(29)30(19(17)23(34)36-2)18-13(21(31)32)9-6-10-15(18)24(25,26)27/h3-10,16H,29H2,1-2H3,(H,31,32).
What are the key properties of 2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3-(trifluoromethyl)benzoic acid?
2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3-(trifluoromethyl)benzoic acid has a molecular weight of 501.42 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 168645499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).