3-[4-[2-(1-aminocyclopropyl)ethylamino]-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one

C15H14BrFN6O3 — CID 122596848

IUPAC3-[4-[2-(1-aminocyclopropyl)ethylamino]-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one
SMILESNC1(CCNc2nonc2-c2noc(=O)n2-c2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C15H14BrFN6O3/c16-9-7-8(1-2-10(9)17)23-13(22-25-14(23)24)11-12(21-26-20-11)19-6-5-15(18)3-4-15/h1-2,7H,3-6,18H2,(H,19,21)
InChIKeyKKEJEXQPJUHEAH-UHFFFAOYSA-N
MW425.22 g/mol
LogP2.07
Rot. Bonds6

About 3-[4-[2-(1-aminocyclopropyl)ethylamino]-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one

3-[4-[2-(1-aminocyclopropyl)ethylamino]-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one (PubChem CID 122596848) has the molecular formula C15H14BrFN6O3 and a molecular weight of 425.22 g/mol. Its IUPAC name is 3-[4-[2-(1-aminocyclopropyl)ethylamino]-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-[2-(1-aminocyclopropyl)ethylamino]-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one
PubChem CID122596848
Molecular FormulaC15H14BrFN6O3
Molecular Weight425.22 g/mol
Exact Mass424.03
IUPAC Name3-[4-[2-(1-aminocyclopropyl)ethylamino]-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one
SMILESNC1(CCNc2nonc2-c2noc(=O)n2-c2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C15H14BrFN6O3/c16-9-7-8(1-2-10(9)17)23-13(22-25-14(23)24)11-12(21-26-20-11)19-6-5-15(18)3-4-15/h1-2,7H,3-6,18H2,(H,19,21)
InChIKeyKKEJEXQPJUHEAH-UHFFFAOYSA-N
XLogP2.07
TPSA125.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.22
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(1-aminocyclopropyl)ethylamino]-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-[2-(1-aminocyclopropyl)ethylamino]-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one (CID 122596848) is 3-[4-[2-(1-aminocyclopropyl)ethylamino]-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-[2-(1-aminocyclopropyl)ethylamino]-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-[2-(1-aminocyclopropyl)ethylamino]-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one is NC1(CCNc2nonc2-c2noc(=O)n2-c2ccc(F)c(Br)c2)CC1.
What is the InChIKey of 3-[4-[2-(1-aminocyclopropyl)ethylamino]-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The InChIKey is KKEJEXQPJUHEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN6O3/c16-9-7-8(1-2-10(9)17)23-13(22-25-14(23)24)11-12(21-26-20-11)19-6-5-15(18)3-4-15/h1-2,7H,3-6,18H2,(H,19,21).
What are the key properties of 3-[4-[2-(1-aminocyclopropyl)ethylamino]-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
3-[4-[2-(1-aminocyclopropyl)ethylamino]-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one has a molecular weight of 425.22 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(1-aminocyclopropyl)ethylamino]-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 122596848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).