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

C22H25FN2O4S — CID 174307353

IUPAC1-[[1-[(1R)-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)n1[C@H](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/t16-/m1/s1
InChIKeyRNDMGPDQLQTENJ-MRXNPFEDSA-N
MW432.52 g/mol
LogP2.89
Rot. Bonds6

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

1-[[1-[(1R)-1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylmethanesulfonamide (PubChem CID 174307353) has the molecular formula C22H25FN2O4S and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-[[1-[(1R)-1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[[1-[(1R)-1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylmethanesulfonamide
PubChem CID174307353
Molecular FormulaC22H25FN2O4S
Molecular Weight432.52 g/mol
Exact Mass432.15
IUPAC Name1-[[1-[(1R)-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)n1[C@H](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/t16-/m1/s1
InChIKeyRNDMGPDQLQTENJ-MRXNPFEDSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(1R)-1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[[1-[(1R)-1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylmethanesulfonamide (CID 174307353) is 1-[[1-[(1R)-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-[(1R)-1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[[1-[(1R)-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)n1[C@H](C)c1ccc(C#CC2CC2)c(F)c1.
What is the InChIKey of 1-[[1-[(1R)-1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylmethanesulfonamide?
The InChIKey is RNDMGPDQLQTENJ-MRXNPFEDSA-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/t16-/m1/s1.
What are the key properties of 1-[[1-[(1R)-1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylmethanesulfonamide?
1-[[1-[(1R)-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-[(1R)-1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 174307353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).