(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methanone;2,2,2-trifluoroacetic acid

C24H20F5N5O4 — CID 144671458

IUPAC(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)N2CCC(F)(F)C(Oc3ccc4ccccc4n3)C2)n2nccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H19F2N5O2.C2HF3O2/c1-14-12-17(29-19(26-14)8-10-25-29)21(30)28-11-9-22(23,24)18(13-28)31-20-7-6-15-4-2-3-5-16(15)27-20;3-2(4,5)1(6)7/h2-8,10,12,18H,9,11,13H2,1H3;(H,6,7)
InChIKeyMZAQLOKCCSHKCQ-UHFFFAOYSA-N
MW537.45 g/mol
LogP4.15
Rot. Bonds3

About (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methanone;2,2,2-trifluoroacetic acid

(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 144671458) has the molecular formula C24H20F5N5O4 and a molecular weight of 537.45 g/mol. Its IUPAC name is (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID144671458
Molecular FormulaC24H20F5N5O4
Molecular Weight537.45 g/mol
Exact Mass537.14
IUPAC Name(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)N2CCC(F)(F)C(Oc3ccc4ccccc4n3)C2)n2nccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H19F2N5O2.C2HF3O2/c1-14-12-17(29-19(26-14)8-10-25-29)21(30)28-11-9-22(23,24)18(13-28)31-20-7-6-15-4-2-3-5-16(15)27-20;3-2(4,5)1(6)7/h2-8,10,12,18H,9,11,13H2,1H3;(H,6,7)
InChIKeyMZAQLOKCCSHKCQ-UHFFFAOYSA-N
XLogP4.15
TPSA109.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.45
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

(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
(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
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid
CID 118496768
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-imidazol-1-ylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 118496903
(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
[(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)-(2,6-dimethoxyphenyl)methanone
CID 90284734
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-imidazo[1,2-b]pyridazin-2-ylmethanone
CID 90286456
(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)-imidazo[1,2-a]pyrazin-5-ylmethanone
CID 77105583
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[5-fluoro-2-(1,3-thiazol-2-yl)phenyl]methanone;2,2,2-trifluoroacetic acid
CID 118496907
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-methylsulfanyl-1H-benzimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 118496804

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (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) is (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methanone;2,2,2-trifluoroacetic acid is Cc1cc(C(=O)N2CCC(F)(F)C(Oc3ccc4ccccc4n3)C2)n2nccc2n1.O=C(O)C(F)(F)F.
What is the InChIKey of (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is MZAQLOKCCSHKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O2.C2HF3O2/c1-14-12-17(29-19(26-14)8-10-25-29)21(30)28-11-9-22(23,24)18(13-28)31-20-7-6-15-4-2-3-5-16(15)27-20;3-2(4,5)1(6)7/h2-8,10,12,18H,9,11,13H2,1H3;(H,6,7).
What are the key properties of (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methanone;2,2,2-trifluoroacetic acid?
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 537.45 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 144671458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).