3-(N-cyano-S-methylsulfonimidoyl)-N-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methylpropanamide

C17H21FN6O2S — CID 88579407

IUPAC3-(N-cyano-S-methylsulfonimidoyl)-N-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methylpropanamide
SMILESCCN(C(=O)C(C)CS(C)(=O)=NC#N)c1cn(-c2cncc(F)c2)nc1C
InChIInChI=1S/C17H21FN6O2S/c1-5-23(17(25)12(2)10-27(4,26)21-11-19)16-9-24(22-13(16)3)15-6-14(18)7-20-8-15/h6-9,12H,5,10H2,1-4H3
InChIKeyDTESUUAOSUTYDD-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.28
Rot. Bonds6

About 3-(N-cyano-S-methylsulfonimidoyl)-N-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methylpropanamide

3-(N-cyano-S-methylsulfonimidoyl)-N-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methylpropanamide (PubChem CID 88579407) has the molecular formula C17H21FN6O2S and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-(N-cyano-S-methylsulfonimidoyl)-N-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methylpropanamide.

Molecular Properties

Compound Name3-(N-cyano-S-methylsulfonimidoyl)-N-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methylpropanamide
PubChem CID88579407
Molecular FormulaC17H21FN6O2S
Molecular Weight392.46 g/mol
Exact Mass392.14
IUPAC Name3-(N-cyano-S-methylsulfonimidoyl)-N-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methylpropanamide
SMILESCCN(C(=O)C(C)CS(C)(=O)=NC#N)c1cn(-c2cncc(F)c2)nc1C
InChIInChI=1S/C17H21FN6O2S/c1-5-23(17(25)12(2)10-27(4,26)21-11-19)16-9-24(22-13(16)3)15-6-14(18)7-20-8-15/h6-9,12H,5,10H2,1-4H3
InChIKeyDTESUUAOSUTYDD-UHFFFAOYSA-N
XLogP2.28
TPSA104.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(N-cyano-S-methylsulfonimidoyl)-N-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methylpropanamide?
The IUPAC name of 3-(N-cyano-S-methylsulfonimidoyl)-N-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methylpropanamide (CID 88579407) is 3-(N-cyano-S-methylsulfonimidoyl)-N-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methylpropanamide.
What is the SMILES notation for 3-(N-cyano-S-methylsulfonimidoyl)-N-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methylpropanamide?
The canonical SMILES for 3-(N-cyano-S-methylsulfonimidoyl)-N-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methylpropanamide is CCN(C(=O)C(C)CS(C)(=O)=NC#N)c1cn(-c2cncc(F)c2)nc1C.
What is the InChIKey of 3-(N-cyano-S-methylsulfonimidoyl)-N-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methylpropanamide?
The InChIKey is DTESUUAOSUTYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN6O2S/c1-5-23(17(25)12(2)10-27(4,26)21-11-19)16-9-24(22-13(16)3)15-6-14(18)7-20-8-15/h6-9,12H,5,10H2,1-4H3.
What are the key properties of 3-(N-cyano-S-methylsulfonimidoyl)-N-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methylpropanamide?
3-(N-cyano-S-methylsulfonimidoyl)-N-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methylpropanamide has a molecular weight of 392.46 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-cyano-S-methylsulfonimidoyl)-N-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methylpropanamide is sourced from PubChem (CID 88579407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).