[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-imidazo[1,2-b]pyridazin-2-ylmethanone

C21H17F2N5O2 — CID 90286456

IUPAC[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-imidazo[1,2-b]pyridazin-2-ylmethanone
SMILESO=C(c1cn2ncccc2n1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C21H17F2N5O2/c22-21(23)9-11-27(20(29)16-12-28-18(25-16)6-3-10-24-28)13-17(21)30-19-8-7-14-4-1-2-5-15(14)26-19/h1-8,10,12,17H,9,11,13H2/t17-/m0/s1
InChIKeyJNJFFPQXVWWCTJ-KRWDZBQOSA-N
MW409.40 g/mol
LogP3.21
Rot. Bonds3

About [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-imidazo[1,2-b]pyridazin-2-ylmethanone

[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-imidazo[1,2-b]pyridazin-2-ylmethanone (PubChem CID 90286456) has the molecular formula C21H17F2N5O2 and a molecular weight of 409.40 g/mol. Its IUPAC name is [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-imidazo[1,2-b]pyridazin-2-ylmethanone.

Molecular Properties

Compound Name[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-imidazo[1,2-b]pyridazin-2-ylmethanone
PubChem CID90286456
Molecular FormulaC21H17F2N5O2
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC Name[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-imidazo[1,2-b]pyridazin-2-ylmethanone
SMILESO=C(c1cn2ncccc2n1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C21H17F2N5O2/c22-21(23)9-11-27(20(29)16-12-28-18(25-16)6-3-10-24-28)13-17(21)30-19-8-7-14-4-1-2-5-15(14)26-19/h1-8,10,12,17H,9,11,13H2/t17-/m0/s1
InChIKeyJNJFFPQXVWWCTJ-KRWDZBQOSA-N
XLogP3.21
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-imidazo[1,2-b]pyridazin-2-ylmethanone with MolForge

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Related Compounds

[(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)-(2,6-dimethoxyphenyl)methanone
CID 90284734
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-quinolin-5-ylmethanone
CID 134134612
(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)-([1,2,4]triazolo[1,5-a]pyridin-8-yl)methanone
CID 90298302
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone
CID 134139865
[(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)-imidazo[1,2-a]pyrazin-5-ylmethanone
CID 77105583
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(1H-indol-3-yl)methanone
CID 123303137
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(tetrazolo[1,5-a]pyridin-8-yl)methanone
CID 90298299
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-fluoro-3-(hydroxymethyl)-6-(triazol-2-yl)phenyl]methanone
CID 77105776
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-imidazol-1-ylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 118496903

Frequently Asked Questions

What is the IUPAC name of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-imidazo[1,2-b]pyridazin-2-ylmethanone?
The IUPAC name of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-imidazo[1,2-b]pyridazin-2-ylmethanone (CID 90286456) is [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-imidazo[1,2-b]pyridazin-2-ylmethanone.
What is the SMILES notation for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-imidazo[1,2-b]pyridazin-2-ylmethanone?
The canonical SMILES for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-imidazo[1,2-b]pyridazin-2-ylmethanone is O=C(c1cn2ncccc2n1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1.
What is the InChIKey of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-imidazo[1,2-b]pyridazin-2-ylmethanone?
The InChIKey is JNJFFPQXVWWCTJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H17F2N5O2/c22-21(23)9-11-27(20(29)16-12-28-18(25-16)6-3-10-24-28)13-17(21)30-19-8-7-14-4-1-2-5-15(14)26-19/h1-8,10,12,17H,9,11,13H2/t17-/m0/s1.
What are the key properties of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-imidazo[1,2-b]pyridazin-2-ylmethanone?
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-imidazo[1,2-b]pyridazin-2-ylmethanone has a molecular weight of 409.40 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-imidazo[1,2-b]pyridazin-2-ylmethanone is sourced from PubChem (CID 90286456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).