1-[2-(3-aminopropyl)-5-(3,6-difluoro-2-pyridinyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one

C21H24F2N4O2 — CID 67417387

IUPAC1-[2-(3-aminopropyl)-5-(3,6-difluoro-2-pyridinyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1N=C(c2nc(F)ccc2F)OC1(CCCN)c1ccccc1
InChIInChI=1S/C21H24F2N4O2/c1-20(2,3)19(28)27-21(12-7-13-24,14-8-5-4-6-9-14)29-18(26-27)17-15(22)10-11-16(23)25-17/h4-6,8-11H,7,12-13,24H2,1-3H3
InChIKeyNPQXMZRKNRKLNF-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.52
Rot. Bonds5

About 1-[2-(3-aminopropyl)-5-(3,6-difluoro-2-pyridinyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one

1-[2-(3-aminopropyl)-5-(3,6-difluoro-2-pyridinyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one (PubChem CID 67417387) has the molecular formula C21H24F2N4O2 and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-[2-(3-aminopropyl)-5-(3,6-difluoro-2-pyridinyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2-(3-aminopropyl)-5-(3,6-difluoro-2-pyridinyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one
PubChem CID67417387
Molecular FormulaC21H24F2N4O2
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name1-[2-(3-aminopropyl)-5-(3,6-difluoro-2-pyridinyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1N=C(c2nc(F)ccc2F)OC1(CCCN)c1ccccc1
InChIInChI=1S/C21H24F2N4O2/c1-20(2,3)19(28)27-21(12-7-13-24,14-8-5-4-6-9-14)29-18(26-27)17-15(22)10-11-16(23)25-17/h4-6,8-11H,7,12-13,24H2,1-3H3
InChIKeyNPQXMZRKNRKLNF-UHFFFAOYSA-N
XLogP3.52
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-(1-hydroxycyclopropyl)methanone
CID 11516914
[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-(3-methylfuran-2-yl)methanone
CID 11661818
(2S)-1-[2-(3-aminopropyl)-5-(5-chlorothiophen-2-yl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one
CID 67416842
1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2,2-dimethylpropan-1-one;hydrochloride
CID 68550694
(2S)-1-[2-(3-aminopropyl)-5-(2-chlorophenyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one
CID 67417157
(2S)-1-[(2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(4-methylphenyl)-1,3,4-oxadiazol-3-yl]-2,3-dimethoxy-2-[(4-methylphenyl)methyl]butan-1-one
CID 140598535
1-[2-(3-aminopropyl)-2-phenyl-5-thiophen-3-yl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-ol
CID 163738716
1-(5-tert-butyl-2-methyl-2-phenyl-1,3,4-oxadiazol-3-yl)-2,2-dimethylpropan-1-one
CID 11150819
1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-3-yl]-2,3-dimethyl-2-[(5-methylthiophen-2-yl)methyl]butan-1-one
CID 140598549
1-[5-(2,5-difluorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one
CID 67215022
1-[(2S)-2-ethyl-5-(4-fluorophenyl)-2-phenyl-1,3,4-oxadiazol-3-yl]ethanone
CID 95063961
1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1-methylimidazol-2-yl)-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one
CID 67415357

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-aminopropyl)-5-(3,6-difluoro-2-pyridinyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2-(3-aminopropyl)-5-(3,6-difluoro-2-pyridinyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one (CID 67417387) is 1-[2-(3-aminopropyl)-5-(3,6-difluoro-2-pyridinyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2-(3-aminopropyl)-5-(3,6-difluoro-2-pyridinyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2-(3-aminopropyl)-5-(3,6-difluoro-2-pyridinyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1N=C(c2nc(F)ccc2F)OC1(CCCN)c1ccccc1.
What is the InChIKey of 1-[2-(3-aminopropyl)-5-(3,6-difluoro-2-pyridinyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one?
The InChIKey is NPQXMZRKNRKLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O2/c1-20(2,3)19(28)27-21(12-7-13-24,14-8-5-4-6-9-14)29-18(26-27)17-15(22)10-11-16(23)25-17/h4-6,8-11H,7,12-13,24H2,1-3H3.
What are the key properties of 1-[2-(3-aminopropyl)-5-(3,6-difluoro-2-pyridinyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one?
1-[2-(3-aminopropyl)-5-(3,6-difluoro-2-pyridinyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one has a molecular weight of 402.45 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-aminopropyl)-5-(3,6-difluoro-2-pyridinyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 67417387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).