N-(3-bromo-2-pyridinyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.2]octane-1-carbohydrazide

C22H21BrFN5O2 — CID 91379075

IUPACN-(3-bromo-2-pyridinyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.2]octane-1-carbohydrazide
SMILESNN(C(=O)C12CCC(c3nc(-c4ccc(F)cc4)no3)(CC1)CC2)c1ncccc1Br
InChIInChI=1S/C22H21BrFN5O2/c23-16-2-1-13-26-18(16)29(25)20(30)22-10-7-21(8-11-22,9-12-22)19-27-17(28-31-19)14-3-5-15(24)6-4-14/h1-6,13H,7-12,25H2
InChIKeyQAEUBDDRUWIRFO-UHFFFAOYSA-N
MW486.35 g/mol
LogP4.53
Rot. Bonds4

About N-(3-bromo-2-pyridinyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.2]octane-1-carbohydrazide

N-(3-bromo-2-pyridinyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.2]octane-1-carbohydrazide (PubChem CID 91379075) has the molecular formula C22H21BrFN5O2 and a molecular weight of 486.35 g/mol. Its IUPAC name is N-(3-bromo-2-pyridinyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.2]octane-1-carbohydrazide.

Molecular Properties

Compound NameN-(3-bromo-2-pyridinyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.2]octane-1-carbohydrazide
PubChem CID91379075
Molecular FormulaC22H21BrFN5O2
Molecular Weight486.35 g/mol
Exact Mass485.09
IUPAC NameN-(3-bromo-2-pyridinyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.2]octane-1-carbohydrazide
SMILESNN(C(=O)C12CCC(c3nc(-c4ccc(F)cc4)no3)(CC1)CC2)c1ncccc1Br
InChIInChI=1S/C22H21BrFN5O2/c23-16-2-1-13-26-18(16)29(25)20(30)22-10-7-21(8-11-22,9-12-22)19-27-17(28-31-19)14-3-5-15(24)6-4-14/h1-6,13H,7-12,25H2
InChIKeyQAEUBDDRUWIRFO-UHFFFAOYSA-N
XLogP4.53
TPSA98.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.35
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[1.1.1]pentan-1-amine
CID 163366852
ethyl 1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79472477
2-(4-fluorophenyl)-N-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]acetamide
CID 53181959
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 97058185
2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclopentan-1-amine
CID 82762337
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-3-ol
CID 106950086
ethyl 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 82789213
4-[5-(1-bicyclo[1.1.1]pentanyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 155192347
N-(3-bromo-2-pyridinyl)-N,5-dimethyl-1,2-oxazole-3-carboxamide
CID 75503427
2-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 19328748
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 9269371
5-(5-bromofuran-2-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 6458361

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-pyridinyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.2]octane-1-carbohydrazide?
The IUPAC name of N-(3-bromo-2-pyridinyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.2]octane-1-carbohydrazide (CID 91379075) is N-(3-bromo-2-pyridinyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.2]octane-1-carbohydrazide.
What is the SMILES notation for N-(3-bromo-2-pyridinyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.2]octane-1-carbohydrazide?
The canonical SMILES for N-(3-bromo-2-pyridinyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.2]octane-1-carbohydrazide is NN(C(=O)C12CCC(c3nc(-c4ccc(F)cc4)no3)(CC1)CC2)c1ncccc1Br.
What is the InChIKey of N-(3-bromo-2-pyridinyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.2]octane-1-carbohydrazide?
The InChIKey is QAEUBDDRUWIRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFN5O2/c23-16-2-1-13-26-18(16)29(25)20(30)22-10-7-21(8-11-22,9-12-22)19-27-17(28-31-19)14-3-5-15(24)6-4-14/h1-6,13H,7-12,25H2.
What are the key properties of N-(3-bromo-2-pyridinyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.2]octane-1-carbohydrazide?
N-(3-bromo-2-pyridinyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.2]octane-1-carbohydrazide has a molecular weight of 486.35 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-pyridinyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.2]octane-1-carbohydrazide is sourced from PubChem (CID 91379075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).