2-[5-[amino(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-6-bromo-5-(trifluoromethyl)pyridin-3-amine

C15H11BrF3N5O — CID 78094340

IUPAC2-[5-[amino(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-6-bromo-5-(trifluoromethyl)pyridin-3-amine
SMILESNc1cc(C(F)(F)F)c(Br)nc1-c1nnc(C(N)c2ccccc2)o1
InChIInChI=1S/C15H11BrF3N5O/c16-12-8(15(17,18)19)6-9(20)11(22-12)14-24-23-13(25-14)10(21)7-4-2-1-3-5-7/h1-6,10H,20-21H2
InChIKeyQOFCKRKVCJKVJW-UHFFFAOYSA-N
MW414.19 g/mol
LogP3.54
Rot. Bonds3

About 2-[5-[amino(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-6-bromo-5-(trifluoromethyl)pyridin-3-amine

2-[5-[amino(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-6-bromo-5-(trifluoromethyl)pyridin-3-amine (PubChem CID 78094340) has the molecular formula C15H11BrF3N5O and a molecular weight of 414.19 g/mol. Its IUPAC name is 2-[5-[amino(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-6-bromo-5-(trifluoromethyl)pyridin-3-amine.

Molecular Properties

Compound Name2-[5-[amino(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-6-bromo-5-(trifluoromethyl)pyridin-3-amine
PubChem CID78094340
Molecular FormulaC15H11BrF3N5O
Molecular Weight414.19 g/mol
Exact Mass413.01
IUPAC Name2-[5-[amino(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-6-bromo-5-(trifluoromethyl)pyridin-3-amine
SMILESNc1cc(C(F)(F)F)c(Br)nc1-c1nnc(C(N)c2ccccc2)o1
InChIInChI=1S/C15H11BrF3N5O/c16-12-8(15(17,18)19)6-9(20)11(22-12)14-24-23-13(25-14)10(21)7-4-2-1-3-5-7/h1-6,10H,20-21H2
InChIKeyQOFCKRKVCJKVJW-UHFFFAOYSA-N
XLogP3.54
TPSA103.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.19
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[amino(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-6-bromo-5-(trifluoromethyl)pyridin-3-amine?
The IUPAC name of 2-[5-[amino(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-6-bromo-5-(trifluoromethyl)pyridin-3-amine (CID 78094340) is 2-[5-[amino(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-6-bromo-5-(trifluoromethyl)pyridin-3-amine.
What is the SMILES notation for 2-[5-[amino(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-6-bromo-5-(trifluoromethyl)pyridin-3-amine?
The canonical SMILES for 2-[5-[amino(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-6-bromo-5-(trifluoromethyl)pyridin-3-amine is Nc1cc(C(F)(F)F)c(Br)nc1-c1nnc(C(N)c2ccccc2)o1.
What is the InChIKey of 2-[5-[amino(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-6-bromo-5-(trifluoromethyl)pyridin-3-amine?
The InChIKey is QOFCKRKVCJKVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF3N5O/c16-12-8(15(17,18)19)6-9(20)11(22-12)14-24-23-13(25-14)10(21)7-4-2-1-3-5-7/h1-6,10H,20-21H2.
What are the key properties of 2-[5-[amino(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-6-bromo-5-(trifluoromethyl)pyridin-3-amine?
2-[5-[amino(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-6-bromo-5-(trifluoromethyl)pyridin-3-amine has a molecular weight of 414.19 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[amino(phenyl)methyl]-1,3,4-oxadiazol-2-yl]-6-bromo-5-(trifluoromethyl)pyridin-3-amine is sourced from PubChem (CID 78094340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).