[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid

C25H20F5N5O4 — CID 118496768

IUPAC[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccc(-n2cccn2)n1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C23H19F2N5O2.C2HF3O2/c24-23(25)11-14-29(22(31)18-7-3-8-20(27-18)30-13-4-12-26-30)15-19(23)32-21-10-9-16-5-1-2-6-17(16)28-21;3-2(4,5)1(6)7/h1-10,12-13,19H,11,14-15H2;(H,6,7)/t19-;/m0./s1
InChIKeyXBBOVZUVZUGMGY-FYZYNONXSA-N
MW549.46 g/mol
LogP4.38
Rot. Bonds4

About [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid

[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118496768) has the molecular formula C25H20F5N5O4 and a molecular weight of 549.46 g/mol. Its IUPAC name is [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118496768
Molecular FormulaC25H20F5N5O4
Molecular Weight549.46 g/mol
Exact Mass549.14
IUPAC Name[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccc(-n2cccn2)n1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C23H19F2N5O2.C2HF3O2/c24-23(25)11-14-29(22(31)18-7-3-8-20(27-18)30-13-4-12-26-30)15-19(23)32-21-10-9-16-5-1-2-6-17(16)28-21;3-2(4,5)1(6)7/h1-10,12-13,19H,11,14-15H2;(H,6,7)/t19-;/m0./s1
InChIKeyXBBOVZUVZUGMGY-FYZYNONXSA-N
XLogP4.38
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.46
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-imidazo[2,1-b][1,3]thiazol-6-ylmethanone;2,2,2-trifluoroacetic acid
CID 118496931
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-imidazol-1-ylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 118496903
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-imidazo[1,2-b]pyridazin-2-ylmethanone
CID 90286456
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3H-imidazo[4,5-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid
CID 118496920
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 118496909
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-([1,2,4]triazolo[1,5-a]pyridin-8-yl)methanone;2,2,2-trifluoroacetic acid
CID 118496771
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methanone;2,2,2-trifluoroacetic acid
CID 144671458
(2,2-difluoro-1,3-benzodioxol-4-yl)-(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)methanone;ethane;formaldehyde;2,2,2-trifluoroacetic acid
CID 144671449
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2,6-dimethoxyphenyl)methanone
CID 90284734
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-methylsulfanyl-1H-benzimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 118496804
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 90298436
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(1H-indol-3-yl)methanone
CID 123303137

Frequently Asked Questions

What is the IUPAC name of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid (CID 118496768) is [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccc(-n2cccn2)n1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1.
What is the InChIKey of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is XBBOVZUVZUGMGY-FYZYNONXSA-N. The full InChI is InChI=1S/C23H19F2N5O2.C2HF3O2/c24-23(25)11-14-29(22(31)18-7-3-8-20(27-18)30-13-4-12-26-30)15-19(23)32-21-10-9-16-5-1-2-6-17(16)28-21;3-2(4,5)1(6)7/h1-10,12-13,19H,11,14-15H2;(H,6,7)/t19-;/m0./s1.
What are the key properties of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid?
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 549.46 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118496768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).