3-[5-[[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]pyrazol-1-yl]propane-1,2-diol

C25H27F4N3O5S — CID 122472866

IUPAC3-[5-[[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]pyrazol-1-yl]propane-1,2-diol
SMILESCC(O)(c1ccc2c(c1)CC[C@@H](Cc1ccnn1CC(O)CO)N2S(=O)(=O)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C25H27F4N3O5S/c1-24(35,25(27,28)29)17-3-9-23-16(12-17)2-6-20(13-19-10-11-30-31(19)14-21(34)15-33)32(23)38(36,37)22-7-4-18(26)5-8-22/h3-5,7-12,20-21,33-35H,2,6,13-15H2,1H3/t20-,21?,24?/m0/s1
InChIKeyYJYXYNWNMMECAY-MFMCRYCZSA-N
MW557.57 g/mol
LogP2.90
Rot. Bonds8

About 3-[5-[[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]pyrazol-1-yl]propane-1,2-diol

3-[5-[[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]pyrazol-1-yl]propane-1,2-diol (PubChem CID 122472866) has the molecular formula C25H27F4N3O5S and a molecular weight of 557.57 g/mol. Its IUPAC name is 3-[5-[[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]pyrazol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[5-[[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]pyrazol-1-yl]propane-1,2-diol
PubChem CID122472866
Molecular FormulaC25H27F4N3O5S
Molecular Weight557.57 g/mol
Exact Mass557.16
IUPAC Name3-[5-[[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]pyrazol-1-yl]propane-1,2-diol
SMILESCC(O)(c1ccc2c(c1)CC[C@@H](Cc1ccnn1CC(O)CO)N2S(=O)(=O)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C25H27F4N3O5S/c1-24(35,25(27,28)29)17-3-9-23-16(12-17)2-6-20(13-19-10-11-30-31(19)14-21(34)15-33)32(23)38(36,37)22-7-4-18(26)5-8-22/h3-5,7-12,20-21,33-35H,2,6,13-15H2,1H3/t20-,21?,24?/m0/s1
InChIKeyYJYXYNWNMMECAY-MFMCRYCZSA-N
XLogP2.90
TPSA115.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.57
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[5-[[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]pyrazol-1-yl]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]pyrazol-1-yl]propane-1,2-diol?
The IUPAC name of 3-[5-[[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]pyrazol-1-yl]propane-1,2-diol (CID 122472866) is 3-[5-[[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]pyrazol-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[5-[[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]pyrazol-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[5-[[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]pyrazol-1-yl]propane-1,2-diol is CC(O)(c1ccc2c(c1)CC[C@@H](Cc1ccnn1CC(O)CO)N2S(=O)(=O)c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 3-[5-[[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]pyrazol-1-yl]propane-1,2-diol?
The InChIKey is YJYXYNWNMMECAY-MFMCRYCZSA-N. The full InChI is InChI=1S/C25H27F4N3O5S/c1-24(35,25(27,28)29)17-3-9-23-16(12-17)2-6-20(13-19-10-11-30-31(19)14-21(34)15-33)32(23)38(36,37)22-7-4-18(26)5-8-22/h3-5,7-12,20-21,33-35H,2,6,13-15H2,1H3/t20-,21?,24?/m0/s1.
What are the key properties of 3-[5-[[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]pyrazol-1-yl]propane-1,2-diol?
3-[5-[[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]pyrazol-1-yl]propane-1,2-diol has a molecular weight of 557.57 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]pyrazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 122472866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).