[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3,5-difluoro-2-pyridinyl)methanone

C17H22F2N4O — CID 125161781

IUPAC[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3,5-difluoro-2-pyridinyl)methanone
SMILESO=C(c1ncc(F)cc1F)N1CCN([C@@H]2CN3CCC2CC3)CC1
InChIInChI=1S/C17H22F2N4O/c18-13-9-14(19)16(20-10-13)17(24)23-7-5-22(6-8-23)15-11-21-3-1-12(15)2-4-21/h9-10,12,15H,1-8,11H2/t15-/m1/s1
InChIKeyFYXLMLQHHAUQQA-OAHLLOKOSA-N
MW336.39 g/mol
LogP1.21
Rot. Bonds2

About [4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3,5-difluoro-2-pyridinyl)methanone

[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3,5-difluoro-2-pyridinyl)methanone (PubChem CID 125161781) has the molecular formula C17H22F2N4O and a molecular weight of 336.39 g/mol. Its IUPAC name is [4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3,5-difluoro-2-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3,5-difluoro-2-pyridinyl)methanone
PubChem CID125161781
Molecular FormulaC17H22F2N4O
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Name[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3,5-difluoro-2-pyridinyl)methanone
SMILESO=C(c1ncc(F)cc1F)N1CCN([C@@H]2CN3CCC2CC3)CC1
InChIInChI=1S/C17H22F2N4O/c18-13-9-14(19)16(20-10-13)17(24)23-7-5-22(6-8-23)15-11-21-3-1-12(15)2-4-21/h9-10,12,15H,1-8,11H2/t15-/m1/s1
InChIKeyFYXLMLQHHAUQQA-OAHLLOKOSA-N
XLogP1.21
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-(3,5-difluoro-2-pyridinyl)methanone
CID 118763253
[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 126425648
(3,5-difluoro-2-pyridinyl)-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)methanone
CID 91783251
[4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
CID 99928811
(3,5-difluoro-2-pyridinyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72872367
[4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-methylimidazol-4-yl)methanone
CID 125157063
[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-chloro-4-pyridinyl)methanone
CID 125178565
[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone
CID 70739896
[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 91835242
4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(2-chloro-4-fluoro-5-methylphenyl)piperazine-1-carboxamide
CID 97280566
4-(3,5-difluoropyridine-2-carbonyl)-N-(2,6-dimethylphenyl)-1,4-diazepane-1-carboxamide
CID 138806317
(4aS,8aR)-6-(3,5-difluoropyridine-2-carbonyl)-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70759091

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3,5-difluoro-2-pyridinyl)methanone?
The IUPAC name of [4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3,5-difluoro-2-pyridinyl)methanone (CID 125161781) is [4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3,5-difluoro-2-pyridinyl)methanone.
What is the SMILES notation for [4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3,5-difluoro-2-pyridinyl)methanone?
The canonical SMILES for [4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3,5-difluoro-2-pyridinyl)methanone is O=C(c1ncc(F)cc1F)N1CCN([C@@H]2CN3CCC2CC3)CC1.
What is the InChIKey of [4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3,5-difluoro-2-pyridinyl)methanone?
The InChIKey is FYXLMLQHHAUQQA-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22F2N4O/c18-13-9-14(19)16(20-10-13)17(24)23-7-5-22(6-8-23)15-11-21-3-1-12(15)2-4-21/h9-10,12,15H,1-8,11H2/t15-/m1/s1.
What are the key properties of [4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3,5-difluoro-2-pyridinyl)methanone?
[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3,5-difluoro-2-pyridinyl)methanone has a molecular weight of 336.39 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3,5-difluoro-2-pyridinyl)methanone is sourced from PubChem (CID 125161781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).