2-[2,6-difluoro-4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid

C21H17F3N2O4S — CID 170048024

IUPAC2-[2,6-difluoro-4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid
SMILESCc1cc(-c2c(F)cc(S(=O)(=O)N3CC[C@@H](F)C3)cc2F)nc2cc(C(=O)O)ccc12
InChIInChI=1S/C21H17F3N2O4S/c1-11-6-19(25-18-7-12(21(27)28)2-3-15(11)18)20-16(23)8-14(9-17(20)24)31(29,30)26-5-4-13(22)10-26/h2-3,6-9,13H,4-5,10H2,1H3,(H,27,28)/t13-/m1/s1
InChIKeyCZZZRLVXZLMSCL-CYBMUJFWSA-N
MW450.44 g/mol
LogP3.92
Rot. Bonds4

About 2-[2,6-difluoro-4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid

2-[2,6-difluoro-4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid (PubChem CID 170048024) has the molecular formula C21H17F3N2O4S and a molecular weight of 450.44 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid.

Molecular Properties

Compound Name2-[2,6-difluoro-4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid
PubChem CID170048024
Molecular FormulaC21H17F3N2O4S
Molecular Weight450.44 g/mol
Exact Mass450.09
IUPAC Name2-[2,6-difluoro-4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid
SMILESCc1cc(-c2c(F)cc(S(=O)(=O)N3CC[C@@H](F)C3)cc2F)nc2cc(C(=O)O)ccc12
InChIInChI=1S/C21H17F3N2O4S/c1-11-6-19(25-18-7-12(21(27)28)2-3-15(11)18)20-16(23)8-14(9-17(20)24)31(29,30)26-5-4-13(22)10-26/h2-3,6-9,13H,4-5,10H2,1H3,(H,27,28)/t13-/m1/s1
InChIKeyCZZZRLVXZLMSCL-CYBMUJFWSA-N
XLogP3.92
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2,6-difluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methyl-N-[2-(methylamino)ethyl]quinoline-7-carboxamide;hydrochloride
CID 168967865
methyl 2-[2-fluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate
CID 170047041
[2-[2,6-difluoro-4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-4-methylquinolin-7-yl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone
CID 168967869
4-methyl-2-(4-piperidin-1-ylsulfonylphenyl)quinoline-7-carboxylic acid
CID 170048281
2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid
CID 170048283
methyl 2-(2-fluoro-4-pyrrolidin-1-ylsulfonylphenyl)-4-methylquinoline-7-carboxylate
CID 170046934
7-(2-fluoro-6-methoxy-4-pyrrolidin-1-ylsulfonylphenyl)-5-methylquinoline-2-carboxylic acid
CID 170047821
methyl 2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate
CID 177071461
2-amino-4-methylquinoline-7-carboxylic acid
CID 14359530
2-[(3R)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethylquinoline-4-carboxamide
CID 92638686
2,4-dimethylquinazoline-7-carboxylic acid
CID 143096640
(3R)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291700

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid?
The IUPAC name of 2-[2,6-difluoro-4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid (CID 170048024) is 2-[2,6-difluoro-4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid.
What is the SMILES notation for 2-[2,6-difluoro-4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid?
The canonical SMILES for 2-[2,6-difluoro-4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid is Cc1cc(-c2c(F)cc(S(=O)(=O)N3CC[C@@H](F)C3)cc2F)nc2cc(C(=O)O)ccc12.
What is the InChIKey of 2-[2,6-difluoro-4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid?
The InChIKey is CZZZRLVXZLMSCL-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H17F3N2O4S/c1-11-6-19(25-18-7-12(21(27)28)2-3-15(11)18)20-16(23)8-14(9-17(20)24)31(29,30)26-5-4-13(22)10-26/h2-3,6-9,13H,4-5,10H2,1H3,(H,27,28)/t13-/m1/s1.
What are the key properties of 2-[2,6-difluoro-4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid?
2-[2,6-difluoro-4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid has a molecular weight of 450.44 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid is sourced from PubChem (CID 170048024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).