1-[(3R,4R)-1-(6-fluoro-4-methylquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C17H22FN3O3S — CID 134705583

IUPAC1-[(3R,4R)-1-(6-fluoro-4-methylquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCc1cc(N2C[C@@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)nc2ccc(F)cc12
InChIInChI=1S/C17H22FN3O3S/c1-11-6-17(19-15-5-4-13(18)7-14(11)15)21-8-12(16(22)9-21)10-25(23,24)20(2)3/h4-7,12,16,22H,8-10H2,1-3H3/t12-,16-/m0/s1
InChIKeyAPNCYITZNGFCGK-LRDDRELGSA-N
MW367.45 g/mol
LogP1.37
Rot. Bonds4

About 1-[(3R,4R)-1-(6-fluoro-4-methylquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4R)-1-(6-fluoro-4-methylquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 134705583) has the molecular formula C17H22FN3O3S and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-[(3R,4R)-1-(6-fluoro-4-methylquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4R)-1-(6-fluoro-4-methylquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID134705583
Molecular FormulaC17H22FN3O3S
Molecular Weight367.45 g/mol
Exact Mass367.14
IUPAC Name1-[(3R,4R)-1-(6-fluoro-4-methylquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCc1cc(N2C[C@@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)nc2ccc(F)cc12
InChIInChI=1S/C17H22FN3O3S/c1-11-6-17(19-15-5-4-13(18)7-14(11)15)21-8-12(16(22)9-21)10-25(23,24)20(2)3/h4-7,12,16,22H,8-10H2,1-3H3/t12-,16-/m0/s1
InChIKeyAPNCYITZNGFCGK-LRDDRELGSA-N
XLogP1.37
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-(6-fluoro-4-methylquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4R)-1-(6-fluoro-4-methylquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 134705583) is 1-[(3R,4R)-1-(6-fluoro-4-methylquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4R)-1-(6-fluoro-4-methylquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4R)-1-(6-fluoro-4-methylquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is Cc1cc(N2C[C@@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)nc2ccc(F)cc12.
What is the InChIKey of 1-[(3R,4R)-1-(6-fluoro-4-methylquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is APNCYITZNGFCGK-LRDDRELGSA-N. The full InChI is InChI=1S/C17H22FN3O3S/c1-11-6-17(19-15-5-4-13(18)7-14(11)15)21-8-12(16(22)9-21)10-25(23,24)20(2)3/h4-7,12,16,22H,8-10H2,1-3H3/t12-,16-/m0/s1.
What are the key properties of 1-[(3R,4R)-1-(6-fluoro-4-methylquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4R)-1-(6-fluoro-4-methylquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 367.45 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1-(6-fluoro-4-methylquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 134705583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).