methyl 6-amino-3-(3-cyano-4-fluorophenyl)-5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanylpyridine-2-carboxylate

C25H30FN3O4S — CID 162530286

IUPACmethyl 6-amino-3-(3-cyano-4-fluorophenyl)-5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanylpyridine-2-carboxylate
SMILESCCCCC(CC)COC(=O)CCSc1cc(-c2ccc(F)c(C#N)c2)c(C(=O)OC)nc1N
InChIInChI=1S/C25H30FN3O4S/c1-4-6-7-16(5-2)15-33-22(30)10-11-34-21-13-19(23(25(31)32-3)29-24(21)28)17-8-9-20(26)18(12-17)14-27/h8-9,12-13,16H,4-7,10-11,15H2,1-3H3,(H2,28,29)
InChIKeyINGFHSIHCNZYAR-UHFFFAOYSA-N
MW487.60 g/mol
LogP5.37
Rot. Bonds12

About methyl 6-amino-3-(3-cyano-4-fluorophenyl)-5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanylpyridine-2-carboxylate

methyl 6-amino-3-(3-cyano-4-fluorophenyl)-5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanylpyridine-2-carboxylate (PubChem CID 162530286) has the molecular formula C25H30FN3O4S and a molecular weight of 487.60 g/mol. Its IUPAC name is methyl 6-amino-3-(3-cyano-4-fluorophenyl)-5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-3-(3-cyano-4-fluorophenyl)-5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanylpyridine-2-carboxylate
PubChem CID162530286
Molecular FormulaC25H30FN3O4S
Molecular Weight487.60 g/mol
Exact Mass487.19
IUPAC Namemethyl 6-amino-3-(3-cyano-4-fluorophenyl)-5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanylpyridine-2-carboxylate
SMILESCCCCC(CC)COC(=O)CCSc1cc(-c2ccc(F)c(C#N)c2)c(C(=O)OC)nc1N
InChIInChI=1S/C25H30FN3O4S/c1-4-6-7-16(5-2)15-33-22(30)10-11-34-21-13-19(23(25(31)32-3)29-24(21)28)17-8-9-20(26)18(12-17)14-27/h8-9,12-13,16H,4-7,10-11,15H2,1-3H3,(H2,28,29)
InChIKeyINGFHSIHCNZYAR-UHFFFAOYSA-N
XLogP5.37
TPSA115.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 6-amino-3-(3-cyano-4-fluorophenyl)-5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanylpyridine-2-carboxylate with MolForge

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Related Compounds

methyl 3-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-4-nitrobenzoate
CID 67015876
methyl 6-(3-cyano-4-fluorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-5-carboxylate
CID 162530490
2-ethylhexyl 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]propanoate
CID 134182980
2-ethylhexyl 3-(4-acetyl-2-nitrophenyl)sulfanylpropanoate
CID 58047494
2-ethylhexyl 3-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]propanoate
CID 59581106
2-ethylhexyl 3-[2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl]sulfanylpropanoate
CID 165340867
2-ethylhexyl 3-[(2-cyano-3-hex-1-ynyl-4-pyridinyl)sulfanyl]propanoate
CID 134172886
2-ethylhexyl 3-(3-methylsulfanyl-4-phenylphenyl)sulfanylpropanoate
CID 130345015
ethyl 5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-1-(2-fluorophenyl)pyrazole-3-carboxylate
CID 68748795
2-ethylhexyl 3-amino-4-fluorobenzoate
CID 63446973
2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate
CID 168951446
2-ethylhexyl 3-[[2-[3-cyano-3-(hydroxymethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]propanoate
CID 168832102

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-3-(3-cyano-4-fluorophenyl)-5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanylpyridine-2-carboxylate?
The IUPAC name of methyl 6-amino-3-(3-cyano-4-fluorophenyl)-5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanylpyridine-2-carboxylate (CID 162530286) is methyl 6-amino-3-(3-cyano-4-fluorophenyl)-5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanylpyridine-2-carboxylate.
What is the SMILES notation for methyl 6-amino-3-(3-cyano-4-fluorophenyl)-5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanylpyridine-2-carboxylate?
The canonical SMILES for methyl 6-amino-3-(3-cyano-4-fluorophenyl)-5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanylpyridine-2-carboxylate is CCCCC(CC)COC(=O)CCSc1cc(-c2ccc(F)c(C#N)c2)c(C(=O)OC)nc1N.
What is the InChIKey of methyl 6-amino-3-(3-cyano-4-fluorophenyl)-5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanylpyridine-2-carboxylate?
The InChIKey is INGFHSIHCNZYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O4S/c1-4-6-7-16(5-2)15-33-22(30)10-11-34-21-13-19(23(25(31)32-3)29-24(21)28)17-8-9-20(26)18(12-17)14-27/h8-9,12-13,16H,4-7,10-11,15H2,1-3H3,(H2,28,29).
What are the key properties of methyl 6-amino-3-(3-cyano-4-fluorophenyl)-5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanylpyridine-2-carboxylate?
methyl 6-amino-3-(3-cyano-4-fluorophenyl)-5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanylpyridine-2-carboxylate has a molecular weight of 487.60 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-3-(3-cyano-4-fluorophenyl)-5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanylpyridine-2-carboxylate is sourced from PubChem (CID 162530286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).