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

C24H19F2N3O6 — CID 168643929

IUPAC2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluorophenyl]acetic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(CC(=O)O)c(F)c2F)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C24H19F2N3O6/c1-34-23(32)18-17(12-6-4-3-5-7-12)14(11-27)22(28)29(21(18)24(33)35-2)15-9-8-13(10-16(30)31)19(25)20(15)26/h3-9,17H,10,28H2,1-2H3,(H,30,31)
InChIKeyIVGJSHGISYRXRX-UHFFFAOYSA-N
MW483.43 g/mol
LogP2.49
Rot. Bonds6

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

2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluorophenyl]acetic acid (PubChem CID 168643929) has the molecular formula C24H19F2N3O6 and a molecular weight of 483.43 g/mol. Its IUPAC name is 2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluorophenyl]acetic acid
PubChem CID168643929
Molecular FormulaC24H19F2N3O6
Molecular Weight483.43 g/mol
Exact Mass483.12
IUPAC Name2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluorophenyl]acetic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(CC(=O)O)c(F)c2F)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C24H19F2N3O6/c1-34-23(32)18-17(12-6-4-3-5-7-12)14(11-27)22(28)29(21(18)24(33)35-2)15-9-8-13(10-16(30)31)19(25)20(15)26/h3-9,17H,10,28H2,1-2H3,(H,30,31)
InChIKeyIVGJSHGISYRXRX-UHFFFAOYSA-N
XLogP2.49
TPSA142.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.43
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluorophenyl]acetic acid with MolForge

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Related Compounds

dimethyl 6-amino-5-cyano-1-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443
dimethyl 6-amino-5-cyano-1-(2,3-dichloro-4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641576
2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]acetic acid
CID 168645795
dimethyl 6-amino-5-cyano-4-phenyl-1-(2,3,5,6-tetrafluorophenyl)-4H-pyridine-2,3-dicarboxylate
CID 168641281
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-5-cyano-1-[2-(2-fluoroanilino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641587
dimethyl 6-amino-5-cyano-1-(2,4-difluoro-5-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643444
dimethyl 6-amino-5-cyano-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644050
dimethyl 6-amino-1-(4-chloro-2-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645484
dimethyl 6-amino-5-cyano-1-(2-ethoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641301
dimethyl 6-amino-1-(2-bromo-5-fluoro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641607

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluorophenyl]acetic acid?
The IUPAC name of 2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluorophenyl]acetic acid (CID 168643929) is 2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluorophenyl]acetic acid is COC(=O)C1=C(C(=O)OC)N(c2ccc(CC(=O)O)c(F)c2F)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of 2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluorophenyl]acetic acid?
The InChIKey is IVGJSHGISYRXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O6/c1-34-23(32)18-17(12-6-4-3-5-7-12)14(11-27)22(28)29(21(18)24(33)35-2)15-9-8-13(10-16(30)31)19(25)20(15)26/h3-9,17H,10,28H2,1-2H3,(H,30,31).
What are the key properties of 2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluorophenyl]acetic acid?
2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluorophenyl]acetic acid has a molecular weight of 483.43 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-difluorophenyl]acetic acid is sourced from PubChem (CID 168643929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).