1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]ethanone

C24H27F4N3O4S — CID 122660451

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]ethanone
SMILESCC(O)(c1ccc2c(c1)CC[C@@H](CC(=O)N1CC[C@@H](N)C1)N2S(=O)(=O)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C24H27F4N3O4S/c1-23(33,24(26,27)28)16-3-9-21-15(12-16)2-6-19(13-22(32)30-11-10-18(29)14-30)31(21)36(34,35)20-7-4-17(25)5-8-20/h3-5,7-9,12,18-19,33H,2,6,10-11,13-14,29H2,1H3/t18-,19+,23?/m1/s1
InChIKeyXOWFEILGTVSZRZ-BEWYTNLXSA-N
MW529.56 g/mol
LogP3.06
Rot. Bonds5

About 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]ethanone

1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]ethanone (PubChem CID 122660451) has the molecular formula C24H27F4N3O4S and a molecular weight of 529.56 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]ethanone
PubChem CID122660451
Molecular FormulaC24H27F4N3O4S
Molecular Weight529.56 g/mol
Exact Mass529.17
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]ethanone
SMILESCC(O)(c1ccc2c(c1)CC[C@@H](CC(=O)N1CC[C@@H](N)C1)N2S(=O)(=O)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C24H27F4N3O4S/c1-23(33,24(26,27)28)16-3-9-21-15(12-16)2-6-19(13-22(32)30-11-10-18(29)14-30)31(21)36(34,35)20-7-4-17(25)5-8-20/h3-5,7-9,12,18-19,33H,2,6,10-11,13-14,29H2,1H3/t18-,19+,23?/m1/s1
InChIKeyXOWFEILGTVSZRZ-BEWYTNLXSA-N
XLogP3.06
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]ethanone?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]ethanone (CID 122660451) is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]ethanone is CC(O)(c1ccc2c(c1)CC[C@@H](CC(=O)N1CC[C@@H](N)C1)N2S(=O)(=O)c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]ethanone?
The InChIKey is XOWFEILGTVSZRZ-BEWYTNLXSA-N. The full InChI is InChI=1S/C24H27F4N3O4S/c1-23(33,24(26,27)28)16-3-9-21-15(12-16)2-6-19(13-22(32)30-11-10-18(29)14-30)31(21)36(34,35)20-7-4-17(25)5-8-20/h3-5,7-9,12,18-19,33H,2,6,10-11,13-14,29H2,1H3/t18-,19+,23?/m1/s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]ethanone?
1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]ethanone has a molecular weight of 529.56 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]ethanone is sourced from PubChem (CID 122660451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).