[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate

C22H21F2N3O4S — CID 25366777

IUPAC[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate
SMILESCSc1nc(C2CC2)cc(C(=O)OCC(=O)NCCc2ccc(OC(F)F)cc2)c1C#N
InChIInChI=1S/C22H21F2N3O4S/c1-32-20-17(11-25)16(10-18(27-20)14-4-5-14)21(29)30-12-19(28)26-9-8-13-2-6-15(7-3-13)31-22(23)24/h2-3,6-7,10,14,22H,4-5,8-9,12H2,1H3,(H,26,28)
InChIKeyMGSILSKBKAQPOX-UHFFFAOYSA-N
MW461.49 g/mol
LogP3.67
Rot. Bonds10

About [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate

[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate (PubChem CID 25366777) has the molecular formula C22H21F2N3O4S and a molecular weight of 461.49 g/mol. Its IUPAC name is [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate.

Molecular Properties

Compound Name[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate
PubChem CID25366777
Molecular FormulaC22H21F2N3O4S
Molecular Weight461.49 g/mol
Exact Mass461.12
IUPAC Name[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate
SMILESCSc1nc(C2CC2)cc(C(=O)OCC(=O)NCCc2ccc(OC(F)F)cc2)c1C#N
InChIInChI=1S/C22H21F2N3O4S/c1-32-20-17(11-25)16(10-18(27-20)14-4-5-14)21(29)30-12-19(28)26-9-8-13-2-6-15(7-3-13)31-22(23)24/h2-3,6-7,10,14,22H,4-5,8-9,12H2,1H3,(H,26,28)
InChIKeyMGSILSKBKAQPOX-UHFFFAOYSA-N
XLogP3.67
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-oxo-1-(propylamino)propan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate
CID 42894531
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387185
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-methoxybenzoate
CID 9019272
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-fluorobenzoate
CID 9198602
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 18123290
[2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate
CID 42120239
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 7609921
2-amino-N-[2-[4-(difluoromethoxy)phenyl]ethyl]acetamide
CID 60672445
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 55397617
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681261
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 35210031
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 9201386

Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate?
The IUPAC name of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate (CID 25366777) is [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate.
What is the SMILES notation for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate?
The canonical SMILES for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate is CSc1nc(C2CC2)cc(C(=O)OCC(=O)NCCc2ccc(OC(F)F)cc2)c1C#N.
What is the InChIKey of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate?
The InChIKey is MGSILSKBKAQPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O4S/c1-32-20-17(11-25)16(10-18(27-20)14-4-5-14)21(29)30-12-19(28)26-9-8-13-2-6-15(7-3-13)31-22(23)24/h2-3,6-7,10,14,22H,4-5,8-9,12H2,1H3,(H,26,28).
What are the key properties of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate?
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate has a molecular weight of 461.49 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate is sourced from PubChem (CID 25366777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).