3-[[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]amino]pyridine-2-carboxylic acid

C26H20F7N3O6S — CID 122662305

IUPAC3-[[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]amino]pyridine-2-carboxylic acid
SMILESO=C(C[C@@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1)Nc1cccnc1C(=O)O
InChIInChI=1S/C26H20F7N3O6S/c27-16-5-8-18(9-6-16)43(41,42)36-17(13-21(37)35-19-2-1-11-34-22(19)23(38)39)7-3-14-12-15(4-10-20(14)36)24(40,25(28,29)30)26(31,32)33/h1-2,4-6,8-12,17,40H,3,7,13H2,(H,35,37)(H,38,39)/t17-/m0/s1
InChIKeyZPGATDMQGOXSRW-KRWDZBQOSA-N
MW635.51 g/mol
LogP4.77
Rot. Bonds7

About 3-[[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]amino]pyridine-2-carboxylic acid

3-[[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]amino]pyridine-2-carboxylic acid (PubChem CID 122662305) has the molecular formula C26H20F7N3O6S and a molecular weight of 635.51 g/mol. Its IUPAC name is 3-[[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]amino]pyridine-2-carboxylic acid
PubChem CID122662305
Molecular FormulaC26H20F7N3O6S
Molecular Weight635.51 g/mol
Exact Mass635.10
IUPAC Name3-[[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]amino]pyridine-2-carboxylic acid
SMILESO=C(C[C@@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1)Nc1cccnc1C(=O)O
InChIInChI=1S/C26H20F7N3O6S/c27-16-5-8-18(9-6-16)43(41,42)36-17(13-21(37)35-19-2-1-11-34-22(19)23(38)39)7-3-14-12-15(4-10-20(14)36)24(40,25(28,29)30)26(31,32)33/h1-2,4-6,8-12,17,40H,3,7,13H2,(H,35,37)(H,38,39)/t17-/m0/s1
InChIKeyZPGATDMQGOXSRW-KRWDZBQOSA-N
XLogP4.77
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.51
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]amino]pyridine-2-carboxylic acid with MolForge

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Related Compounds

2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-[3-(hydroxymethyl)-4-pyridinyl]acetamide
CID 122662377
N-[(3S,4R)-3,4-dihydroxycyclopentyl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide
CID 122662366
N-[2-(2-tert-butyl-4-pyridinyl)propan-2-yl]-2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide
CID 123680192
acetylene;cyclopentane;2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide
CID 144805009
N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide
CID 122662346
2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-methylideneacetamide
CID 144805050
1-[3-(fluoromethyl)pyrrolidin-1-yl]-2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]ethanone
CID 123641322
cis-(1R,2S)-N-(2-fluorophenyl)-2-[[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]amino]cyclopentane-1-carboxamide
CID 122660509
N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide
CID 122652506
2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-[2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 122652495
N-(1,3-benzothiazol-2-ylmethyl)-2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide
CID 123147976
1-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-(oxan-4-yl)propan-2-one
CID 153242825

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 3-[[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]amino]pyridine-2-carboxylic acid (CID 122662305) is 3-[[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]amino]pyridine-2-carboxylic acid is O=C(C[C@@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1)Nc1cccnc1C(=O)O.
What is the InChIKey of 3-[[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]amino]pyridine-2-carboxylic acid?
The InChIKey is ZPGATDMQGOXSRW-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H20F7N3O6S/c27-16-5-8-18(9-6-16)43(41,42)36-17(13-21(37)35-19-2-1-11-34-22(19)23(38)39)7-3-14-12-15(4-10-20(14)36)24(40,25(28,29)30)26(31,32)33/h1-2,4-6,8-12,17,40H,3,7,13H2,(H,35,37)(H,38,39)/t17-/m0/s1.
What are the key properties of 3-[[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]amino]pyridine-2-carboxylic acid?
3-[[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]amino]pyridine-2-carboxylic acid has a molecular weight of 635.51 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 122662305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).