1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one

C28H32F3N5O2 — CID 158673823

IUPAC1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
SMILESCCCC(=O)N1c2ccc(-c3cnn(C4CCNCC4)c3)c(Oc3ncccc3C(F)(F)F)c2CCC1C
InChIInChI=1S/C28H32F3N5O2/c1-3-5-25(37)36-18(2)7-8-22-24(36)10-9-21(19-16-34-35(17-19)20-11-14-32-15-12-20)26(22)38-27-23(28(29,30)31)6-4-13-33-27/h4,6,9-10,13,16-18,20,32H,3,5,7-8,11-12,14-15H2,1-2H3
InChIKeyIEGOCOJERPPCQB-UHFFFAOYSA-N
MW527.59 g/mol
LogP6.15
Rot. Bonds6

About 1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one

1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one (PubChem CID 158673823) has the molecular formula C28H32F3N5O2 and a molecular weight of 527.59 g/mol. Its IUPAC name is 1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
PubChem CID158673823
Molecular FormulaC28H32F3N5O2
Molecular Weight527.59 g/mol
Exact Mass527.25
IUPAC Name1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
SMILESCCCC(=O)N1c2ccc(-c3cnn(C4CCNCC4)c3)c(Oc3ncccc3C(F)(F)F)c2CCC1C
InChIInChI=1S/C28H32F3N5O2/c1-3-5-25(37)36-18(2)7-8-22-24(36)10-9-21(19-16-34-35(17-19)20-11-14-32-15-12-20)26(22)38-27-23(28(29,30)31)6-4-13-33-27/h4,6,9-10,13,16-18,20,32H,3,5,7-8,11-12,14-15H2,1-2H3
InChIKeyIEGOCOJERPPCQB-UHFFFAOYSA-N
XLogP6.15
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one with MolForge

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Related Compounds

2-[[1-(cyclopropanecarbonyl)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]oxy]pyridine-3-carbonitrile
CID 123522593
methyl (2S)-5-[(3-cyano-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118076133
(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118076182
methyl 6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 123920391
(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)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118086429
(2S)-5-(4-fluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118076059
2-[[1-acetyl-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxy]pyridine-3-carboxamide
CID 118076256
2-[[(2S)-1-acetyl-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxy]pyridine-3-carboxamide
CID 118075963
(2S)-5-(2-methoxyphenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118306186
(2S)-5-[(6-methoxy-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118306077
cyclopropyl-[5-(3,5-difluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 118306163

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one?
The IUPAC name of 1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one (CID 158673823) is 1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one.
What is the SMILES notation for 1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one?
The canonical SMILES for 1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one is CCCC(=O)N1c2ccc(-c3cnn(C4CCNCC4)c3)c(Oc3ncccc3C(F)(F)F)c2CCC1C.
What is the InChIKey of 1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one?
The InChIKey is IEGOCOJERPPCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O2/c1-3-5-25(37)36-18(2)7-8-22-24(36)10-9-21(19-16-34-35(17-19)20-11-14-32-15-12-20)26(22)38-27-23(28(29,30)31)6-4-13-33-27/h4,6,9-10,13,16-18,20,32H,3,5,7-8,11-12,14-15H2,1-2H3.
What are the key properties of 1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one?
1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one has a molecular weight of 527.59 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one is sourced from PubChem (CID 158673823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).