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

C22H25FN2O4S — CID 175990353

IUPAC1-[[1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylmethanesulfonamide
SMILESCc1cc(OCS(=O)(=O)N(C)C)cc(=O)n1C(C)c1ccc(C#CC2CC2)c(F)c1
InChIInChI=1S/C22H25FN2O4S/c1-15-11-20(29-14-30(27,28)24(3)4)13-22(26)25(15)16(2)19-10-9-18(21(23)12-19)8-7-17-5-6-17/h9-13,16-17H,5-6,14H2,1-4H3
InChIKeyRNDMGPDQLQTENJ-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.89
Rot. Bonds6

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

1-[[1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylmethanesulfonamide (PubChem CID 175990353) has the molecular formula C22H25FN2O4S and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-[[1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[[1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylmethanesulfonamide
PubChem CID175990353
Molecular FormulaC22H25FN2O4S
Molecular Weight432.52 g/mol
Exact Mass432.15
IUPAC Name1-[[1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylmethanesulfonamide
SMILESCc1cc(OCS(=O)(=O)N(C)C)cc(=O)n1C(C)c1ccc(C#CC2CC2)c(F)c1
InChIInChI=1S/C22H25FN2O4S/c1-15-11-20(29-14-30(27,28)24(3)4)13-22(26)25(15)16(2)19-10-9-18(21(23)12-19)8-7-17-5-6-17/h9-13,16-17H,5-6,14H2,1-4H3
InChIKeyRNDMGPDQLQTENJ-UHFFFAOYSA-N
XLogP2.89
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[[4-(2-Cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl] trifluoromethanesulfonate
CID 164856261
2-[[1-[(1R)-1-[4-[2-(2,2-difluorocyclopropyl)ethynyl]-3-fluorophenyl]ethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide
CID 170763230
1-[1-[4-(2-Cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-4-methoxy-6-methylpyridin-2-one
CID 170763262
1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[2-(dimethylamino)-3,3,3-trifluoropropoxy]-6-methylpyridin-2-one
CID 170763272
1-[[1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N-methylmethanesulfinamide
CID 170763352
1-[[4-(2-Cyclopropylethynyl)-3-fluorophenyl]methyl]-4-(dimethylaminosulfanylmethoxy)-6-methylpyridin-2-one
CID 170763374
1-[(1R)-1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-4-[2-(dimethylamino)-3,3,3-trifluoropropoxy]-6-methylpyridin-2-one
CID 170763453
4-(Aminosulfanylmethoxy)-1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-6-methylpyridin-2-one
CID 170763469
1-[(1R)-1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-4-hydroxy-6-methylpyridin-2-one
CID 174307331
1-[[1-[(1R)-1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylmethanesulfonamide
CID 174307353
[1-[(1R)-1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-2-methyl-6-oxo-4-pyridinyl] N,N-dimethylcarbamate
CID 176368305
3-[4-[(1R)-1-[2-methyl-4-(oxan-4-ylmethoxy)-6-oxo-1-pyridinyl]ethyl]phenyl]prop-2-ynyl methanesulfonate
CID 164856395

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[[1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylmethanesulfonamide (CID 175990353) is 1-[[1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[[1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[[1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylmethanesulfonamide is Cc1cc(OCS(=O)(=O)N(C)C)cc(=O)n1C(C)c1ccc(C#CC2CC2)c(F)c1.
What is the InChIKey of 1-[[1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylmethanesulfonamide?
The InChIKey is RNDMGPDQLQTENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4S/c1-15-11-20(29-14-30(27,28)24(3)4)13-22(26)25(15)16(2)19-10-9-18(21(23)12-19)8-7-17-5-6-17/h9-13,16-17H,5-6,14H2,1-4H3.
What are the key properties of 1-[[1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylmethanesulfonamide?
1-[[1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylmethanesulfonamide has a molecular weight of 432.52 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 175990353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).