[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-fluoro-5-pyrazol-1-ylphenyl)methanone

C24H19F3N4O2 — CID 77106797

IUPAC[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-fluoro-5-pyrazol-1-ylphenyl)methanone
SMILESO=C(c1cc(-n2cccn2)ccc1F)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C24H19F3N4O2/c25-19-8-7-17(31-12-3-11-28-31)14-18(19)23(32)30-13-10-24(26,27)21(15-30)33-22-9-6-16-4-1-2-5-20(16)29-22/h1-9,11-12,14,21H,10,13,15H2/t21-/m0/s1
InChIKeyISHJOVHDTZOPHQ-NRFANRHFSA-N
MW452.44 g/mol
LogP4.49
Rot. Bonds4

About [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-fluoro-5-pyrazol-1-ylphenyl)methanone

[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-fluoro-5-pyrazol-1-ylphenyl)methanone (PubChem CID 77106797) has the molecular formula C24H19F3N4O2 and a molecular weight of 452.44 g/mol. Its IUPAC name is [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-fluoro-5-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-fluoro-5-pyrazol-1-ylphenyl)methanone
PubChem CID77106797
Molecular FormulaC24H19F3N4O2
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC Name[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-fluoro-5-pyrazol-1-ylphenyl)methanone
SMILESO=C(c1cc(-n2cccn2)ccc1F)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C24H19F3N4O2/c25-19-8-7-17(31-12-3-11-28-31)14-18(19)23(32)30-13-10-24(26,27)21(15-30)33-22-9-6-16-4-1-2-5-20(16)29-22/h1-9,11-12,14,21H,10,13,15H2/t21-/m0/s1
InChIKeyISHJOVHDTZOPHQ-NRFANRHFSA-N
XLogP4.49
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-fluoro-5-pyrazol-1-ylphenyl)methanone with MolForge

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Related Compounds

1-{4-methyl-3-[2-methyl-4-(2-methyl-2H-pyrazol-3-yl)-quinolin-8-yloxymethyl]-pyridin-2-ylmethyl}-3-trifluoromethyl-1H-pyridin-2-one
CID 44191040
[(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 45259003
3-(2-Quinolin-4-yl-2H-pyrazol-3-yl)-1-[4-(2,2,2-trifluoro-ethoxy)-phenyl]-1H-pyridazin-4-one
CID 46209520
[(2R,5R)-5-(8-fluoroquinolin-4-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 46212134
[(2R,5R)-5-(4-methoxyisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 46212296
[(2R,5R)-2-methyl-5-[4-(trifluoromethyl)pyridin-2-yl]oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 86291876
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 90298426
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-indol-4-yl)methanone
CID 90298431
1-Methyl-5-(1-Methyl-3-{[4-(Quinolin-2-Yl)phenoxy]methyl}-1h-Pyrazol-4-Yl)pyridin-2(1h)-One
CID 66555959
(2-Methyl-5-quinolin-8-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone
CID 46211807
(2-Methyl-5-quinolin-4-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone
CID 46211956
[5-(8-Fluoroquinolin-4-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 46212185

Frequently Asked Questions

What is the IUPAC name of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-fluoro-5-pyrazol-1-ylphenyl)methanone?
The IUPAC name of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-fluoro-5-pyrazol-1-ylphenyl)methanone (CID 77106797) is [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-fluoro-5-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-fluoro-5-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-fluoro-5-pyrazol-1-ylphenyl)methanone is O=C(c1cc(-n2cccn2)ccc1F)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1.
What is the InChIKey of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-fluoro-5-pyrazol-1-ylphenyl)methanone?
The InChIKey is ISHJOVHDTZOPHQ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H19F3N4O2/c25-19-8-7-17(31-12-3-11-28-31)14-18(19)23(32)30-13-10-24(26,27)21(15-30)33-22-9-6-16-4-1-2-5-20(16)29-22/h1-9,11-12,14,21H,10,13,15H2/t21-/m0/s1.
What are the key properties of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-fluoro-5-pyrazol-1-ylphenyl)methanone?
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-fluoro-5-pyrazol-1-ylphenyl)methanone has a molecular weight of 452.44 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-fluoro-5-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 77106797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).