methyl 5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate

C16H16F3N3O4S — CID 4133669

IUPACmethyl 5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCOC(=O)C(CC(=O)CSc1nc(C)cc(C)c1C#N)NC(=O)C(F)(F)F
InChIInChI=1S/C16H16F3N3O4S/c1-8-4-9(2)21-13(11(8)6-20)27-7-10(23)5-12(14(24)26-3)22-15(25)16(17,18)19/h4,12H,5,7H2,1-3H3,(H,22,25)
InChIKeyXCSUAIYVXCBHOI-UHFFFAOYSA-N
MW403.38 g/mol
LogP1.84
Rot. Bonds7

About methyl 5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate

methyl 5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate (PubChem CID 4133669) has the molecular formula C16H16F3N3O4S and a molecular weight of 403.38 g/mol. Its IUPAC name is methyl 5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
PubChem CID4133669
Molecular FormulaC16H16F3N3O4S
Molecular Weight403.38 g/mol
Exact Mass403.08
IUPAC Namemethyl 5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCOC(=O)C(CC(=O)CSc1nc(C)cc(C)c1C#N)NC(=O)C(F)(F)F
InChIInChI=1S/C16H16F3N3O4S/c1-8-4-9(2)21-13(11(8)6-20)27-7-10(23)5-12(14(24)26-3)22-15(25)16(17,18)19/h4,12H,5,7H2,1-3H3,(H,22,25)
InChIKeyXCSUAIYVXCBHOI-UHFFFAOYSA-N
XLogP1.84
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2R)-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-2-phenylacetate
CID 40634088
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 672473
N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]-4-methoxybenzamide
CID 41432856
methyl 4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate
CID 1117459
2-[2-[4-[4-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]phenyl]phenyl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 3111095
4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid
CID 2393766
ethyl 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 56691280
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 40552208
methyl (2R)-4-(3,4-dichlorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 20640802
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid
CID 5175428
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 2673173
N-(4-acetylphenyl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide
CID 609573

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The IUPAC name of methyl 5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate (CID 4133669) is methyl 5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate.
What is the SMILES notation for methyl 5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The canonical SMILES for methyl 5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate is COC(=O)C(CC(=O)CSc1nc(C)cc(C)c1C#N)NC(=O)C(F)(F)F.
What is the InChIKey of methyl 5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The InChIKey is XCSUAIYVXCBHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O4S/c1-8-4-9(2)21-13(11(8)6-20)27-7-10(23)5-12(14(24)26-3)22-15(25)16(17,18)19/h4,12H,5,7H2,1-3H3,(H,22,25).
What are the key properties of methyl 5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
methyl 5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate has a molecular weight of 403.38 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate is sourced from PubChem (CID 4133669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).