cyclobutyl-[4-[5-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone

C21H25F2N5O2 — CID 155066698

IUPACcyclobutyl-[4-[5-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
SMILESO=C(C1CCC1)N1CCC(c2noc(-c3ccnc(N4CCC(F)(F)C4)c3)n2)CC1
InChIInChI=1S/C21H25F2N5O2/c22-21(23)7-11-28(13-21)17-12-16(4-8-24-17)19-25-18(26-30-19)14-5-9-27(10-6-14)20(29)15-2-1-3-15/h4,8,12,14-15H,1-3,5-7,9-11,13H2
InChIKeyKSTAJSXMILPKPR-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.48
Rot. Bonds4

About cyclobutyl-[4-[5-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone

cyclobutyl-[4-[5-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone (PubChem CID 155066698) has the molecular formula C21H25F2N5O2 and a molecular weight of 417.46 g/mol. Its IUPAC name is cyclobutyl-[4-[5-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[4-[5-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
PubChem CID155066698
Molecular FormulaC21H25F2N5O2
Molecular Weight417.46 g/mol
Exact Mass417.20
IUPAC Namecyclobutyl-[4-[5-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
SMILESO=C(C1CCC1)N1CCC(c2noc(-c3ccnc(N4CCC(F)(F)C4)c3)n2)CC1
InChIInChI=1S/C21H25F2N5O2/c22-21(23)7-11-28(13-21)17-12-16(4-8-24-17)19-25-18(26-30-19)14-5-9-27(10-6-14)20(29)15-2-1-3-15/h4,8,12,14-15H,1-3,5-7,9-11,13H2
InChIKeyKSTAJSXMILPKPR-UHFFFAOYSA-N
XLogP3.48
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[5-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 137439369
(1-fluorocyclobutyl)-[4-[5-[2-(oxolan-3-yl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
CID 137439601
1-[4-[5-[4-(3,3-difluoropyrrolidin-1-yl)-5-fluoro-2-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]propan-1-one
CID 160843869
5-[3-[1-(cyclobutanecarbonyl)piperidin-4-yl]-1,2,4-oxadiazol-5-yl]-3-(oxetan-3-yl)-1,3-benzoxazol-2-one
CID 137439414
(1-methylcyclopropyl) 4-[5-(2-cyclopentyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate
CID 142573575
cyclopropyl-[(3R)-3-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone
CID 129416928
(1-methylcyclopropyl) 4-[5-[2-(1-methylpyrazol-3-yl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate
CID 137439638
methyl 4-[5-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate
CID 159553532
1-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidine-3-carboxylic acid
CID 56770155
cyclobutyl-[(3R)-3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 92548158
[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 92896427
1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidine-3-carboxylic acid
CID 56770146

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[4-[5-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of cyclobutyl-[4-[5-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone (CID 155066698) is cyclobutyl-[4-[5-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[4-[5-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for cyclobutyl-[4-[5-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone is O=C(C1CCC1)N1CCC(c2noc(-c3ccnc(N4CCC(F)(F)C4)c3)n2)CC1.
What is the InChIKey of cyclobutyl-[4-[5-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone?
The InChIKey is KSTAJSXMILPKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O2/c22-21(23)7-11-28(13-21)17-12-16(4-8-24-17)19-25-18(26-30-19)14-5-9-27(10-6-14)20(29)15-2-1-3-15/h4,8,12,14-15H,1-3,5-7,9-11,13H2.
What are the key properties of cyclobutyl-[4-[5-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone?
cyclobutyl-[4-[5-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 417.46 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[4-[5-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 155066698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).