methyl 2-[2-fluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate

C22H20F2N2O4S — CID 170047041

IUPACmethyl 2-[2-fluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(C)cc(-c3ccc(S(=O)(=O)N4CC[C@H](F)C4)cc3F)nc2c1
InChIInChI=1S/C22H20F2N2O4S/c1-13-9-20(25-21-10-14(22(27)30-2)3-5-17(13)21)18-6-4-16(11-19(18)24)31(28,29)26-8-7-15(23)12-26/h3-6,9-11,15H,7-8,12H2,1-2H3/t15-/m0/s1
InChIKeyGODMYUUXZKIJJG-HNNXBMFYSA-N
MW446.48 g/mol
LogP3.87
Rot. Bonds4

About methyl 2-[2-fluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate

methyl 2-[2-fluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate (PubChem CID 170047041) has the molecular formula C22H20F2N2O4S and a molecular weight of 446.48 g/mol. Its IUPAC name is methyl 2-[2-fluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-fluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate
PubChem CID170047041
Molecular FormulaC22H20F2N2O4S
Molecular Weight446.48 g/mol
Exact Mass446.11
IUPAC Namemethyl 2-[2-fluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(C)cc(-c3ccc(S(=O)(=O)N4CC[C@H](F)C4)cc3F)nc2c1
InChIInChI=1S/C22H20F2N2O4S/c1-13-9-20(25-21-10-14(22(27)30-2)3-5-17(13)21)18-6-4-16(11-19(18)24)31(28,29)26-8-7-15(23)12-26/h3-6,9-11,15H,7-8,12H2,1-2H3/t15-/m0/s1
InChIKeyGODMYUUXZKIJJG-HNNXBMFYSA-N
XLogP3.87
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2-fluoro-4-pyrrolidin-1-ylsulfonylphenyl)-4-methylquinoline-7-carboxylate
CID 170046934
methyl 2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate
CID 177071461
2-[2,6-difluoro-4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid
CID 170048024
2-[2,6-difluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methyl-N-[2-(methylamino)ethyl]quinoline-7-carboxamide;hydrochloride
CID 168967865
2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid
CID 170048283
4-methyl-2-(4-piperidin-1-ylsulfonylphenyl)quinoline-7-carboxylic acid
CID 170048281
methyl 2-(2-fluorophenyl)-4-methoxyquinoline-7-carboxylate
CID 169130532
2-[(3R)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethylquinoline-4-carboxamide
CID 92638686
methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732193
methyl 3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoate
CID 62916612
(3R)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291700
methyl 4-methoxy-3-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]benzoate
CID 166623860

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-fluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate?
The IUPAC name of methyl 2-[2-fluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate (CID 170047041) is methyl 2-[2-fluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate.
What is the SMILES notation for methyl 2-[2-fluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate?
The canonical SMILES for methyl 2-[2-fluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate is COC(=O)c1ccc2c(C)cc(-c3ccc(S(=O)(=O)N4CC[C@H](F)C4)cc3F)nc2c1.
What is the InChIKey of methyl 2-[2-fluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate?
The InChIKey is GODMYUUXZKIJJG-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20F2N2O4S/c1-13-9-20(25-21-10-14(22(27)30-2)3-5-17(13)21)18-6-4-16(11-19(18)24)31(28,29)26-8-7-15(23)12-26/h3-6,9-11,15H,7-8,12H2,1-2H3/t15-/m0/s1.
What are the key properties of methyl 2-[2-fluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate?
methyl 2-[2-fluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate has a molecular weight of 446.48 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-fluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate is sourced from PubChem (CID 170047041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).