1-[[1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N-methylmethanesulfinamide

C20H21FN2O3S — CID 170763352

IUPAC1-[[1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N-methylmethanesulfinamide
SMILESCNS(=O)COc1cc(C)n(Cc2ccc(C#CC3CC3)c(F)c2)c(=O)c1
InChIInChI=1S/C20H21FN2O3S/c1-14-9-18(26-13-27(25)22-2)11-20(24)23(14)12-16-6-8-17(19(21)10-16)7-5-15-3-4-15/h6,8-11,15,22H,3-4,12-13H2,1-2H3
InChIKeyQMVSEZXKBPZENI-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.33
Rot. Bonds6

About 1-[[1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N-methylmethanesulfinamide

1-[[1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N-methylmethanesulfinamide (PubChem CID 170763352) has the molecular formula C20H21FN2O3S and a molecular weight of 388.46 g/mol. Its IUPAC name is 1-[[1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N-methylmethanesulfinamide.

Molecular Properties

Compound Name1-[[1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N-methylmethanesulfinamide
PubChem CID170763352
Molecular FormulaC20H21FN2O3S
Molecular Weight388.46 g/mol
Exact Mass388.13
IUPAC Name1-[[1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N-methylmethanesulfinamide
SMILESCNS(=O)COc1cc(C)n(Cc2ccc(C#CC3CC3)c(F)c2)c(=O)c1
InChIInChI=1S/C20H21FN2O3S/c1-14-9-18(26-13-27(25)22-2)11-20(24)23(14)12-16-6-8-17(19(21)10-16)7-5-15-3-4-15/h6,8-11,15,22H,3-4,12-13H2,1-2H3
InChIKeyQMVSEZXKBPZENI-UHFFFAOYSA-N
XLogP2.33
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N-methylmethanesulfinamide?
The IUPAC name of 1-[[1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N-methylmethanesulfinamide (CID 170763352) is 1-[[1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N-methylmethanesulfinamide.
What is the SMILES notation for 1-[[1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N-methylmethanesulfinamide?
The canonical SMILES for 1-[[1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N-methylmethanesulfinamide is CNS(=O)COc1cc(C)n(Cc2ccc(C#CC3CC3)c(F)c2)c(=O)c1.
What is the InChIKey of 1-[[1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N-methylmethanesulfinamide?
The InChIKey is QMVSEZXKBPZENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3S/c1-14-9-18(26-13-27(25)22-2)11-20(24)23(14)12-16-6-8-17(19(21)10-16)7-5-15-3-4-15/h6,8-11,15,22H,3-4,12-13H2,1-2H3.
What are the key properties of 1-[[1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N-methylmethanesulfinamide?
1-[[1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N-methylmethanesulfinamide has a molecular weight of 388.46 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N-methylmethanesulfinamide is sourced from PubChem (CID 170763352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).