1-[(2S)-5-(5-fluoropyrimidin-2-yl)oxy-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

C23H26FN5O3 — CID 118076533

IUPAC1-[(2S)-5-(5-fluoropyrimidin-2-yl)oxy-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cnn(CC(C)(C)O)c3)c(Oc3ncc(F)cn3)c2CC[C@@H]1C
InChIInChI=1S/C23H26FN5O3/c1-14-5-6-19-20(29(14)15(2)30)8-7-18(16-9-27-28(12-16)13-23(3,4)31)21(19)32-22-25-10-17(24)11-26-22/h7-12,14,31H,5-6,13H2,1-4H3/t14-/m0/s1
InChIKeyGKGBSPGAOJJGKS-AWEZNQCLSA-N
MW439.49 g/mol
LogP3.73
Rot. Bonds5

About 1-[(2S)-5-(5-fluoropyrimidin-2-yl)oxy-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S)-5-(5-fluoropyrimidin-2-yl)oxy-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 118076533) has the molecular formula C23H26FN5O3 and a molecular weight of 439.49 g/mol. Its IUPAC name is 1-[(2S)-5-(5-fluoropyrimidin-2-yl)oxy-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-5-(5-fluoropyrimidin-2-yl)oxy-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID118076533
Molecular FormulaC23H26FN5O3
Molecular Weight439.49 g/mol
Exact Mass439.20
IUPAC Name1-[(2S)-5-(5-fluoropyrimidin-2-yl)oxy-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cnn(CC(C)(C)O)c3)c(Oc3ncc(F)cn3)c2CC[C@@H]1C
InChIInChI=1S/C23H26FN5O3/c1-14-5-6-19-20(29(14)15(2)30)8-7-18(16-9-27-28(12-16)13-23(3,4)31)21(19)32-22-25-10-17(24)11-26-22/h7-12,14,31H,5-6,13H2,1-4H3/t14-/m0/s1
InChIKeyGKGBSPGAOJJGKS-AWEZNQCLSA-N
XLogP3.73
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(2S)-5-(5-fluoropyrimidin-2-yl)oxy-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[(2S)-1-acetyl-5-(5-fluoropyrimidin-2-yl)oxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]propane-2-sulfinate
CID 118306169
1-[5-(5-cyclopropylpyrimidin-2-yl)oxy-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123709016
(2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118076298
methyl (2S)-5-(cyclopentylmethoxy)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118086371
(2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[2-[methyl(methylsulfonyl)amino]ethoxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118306161
methyl (2S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-(5-methylpyrimidin-2-yl)oxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118086383
methyl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118086547
1-[(2S)-5-methoxy-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 144846260
1-[5-(cyclopentylmethoxy)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123720509
1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-quinazolin-2-yloxy-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118075401
(5R)-5-[[(2S)-1-acetyl-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxymethyl]pyrrolidin-2-one
CID 118086229
1-[6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-(2-methylpropoxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123614252

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-5-(5-fluoropyrimidin-2-yl)oxy-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-5-(5-fluoropyrimidin-2-yl)oxy-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 118076533) is 1-[(2S)-5-(5-fluoropyrimidin-2-yl)oxy-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-5-(5-fluoropyrimidin-2-yl)oxy-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-5-(5-fluoropyrimidin-2-yl)oxy-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3cnn(CC(C)(C)O)c3)c(Oc3ncc(F)cn3)c2CC[C@@H]1C.
What is the InChIKey of 1-[(2S)-5-(5-fluoropyrimidin-2-yl)oxy-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is GKGBSPGAOJJGKS-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H26FN5O3/c1-14-5-6-19-20(29(14)15(2)30)8-7-18(16-9-27-28(12-16)13-23(3,4)31)21(19)32-22-25-10-17(24)11-26-22/h7-12,14,31H,5-6,13H2,1-4H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-5-(5-fluoropyrimidin-2-yl)oxy-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S)-5-(5-fluoropyrimidin-2-yl)oxy-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 439.49 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-5-(5-fluoropyrimidin-2-yl)oxy-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 118076533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).