2-[5-[(1R,3Z,5Z)-1-amino-2-methylidenehepta-3,5-dienyl]-1,3,4-oxadiazol-2-yl]-6-bromo-5-(trifluoromethyl)pyridin-3-amine

C16H15BrF3N5O — CID 162591715

IUPAC2-[5-[(1R,3Z,5Z)-1-amino-2-methylidenehepta-3,5-dienyl]-1,3,4-oxadiazol-2-yl]-6-bromo-5-(trifluoromethyl)pyridin-3-amine
SMILESC=C(/C=C\C=C/C)[C@@H](N)c1nnc(-c2nc(Br)c(C(F)(F)F)cc2N)o1
InChIInChI=1S/C16H15BrF3N5O/c1-3-4-5-6-8(2)11(22)14-24-25-15(26-14)12-10(21)7-9(13(17)23-12)16(18,19)20/h3-7,11H,2,21-22H2,1H3/b4-3-,6-5-/t11-/m1/s1
InChIKeyGASBUQZUJWRZDU-IAWQTWABSA-N
MW430.23 g/mol
LogP4.18
Rot. Bonds5

About 2-[5-[(1R,3Z,5Z)-1-amino-2-methylidenehepta-3,5-dienyl]-1,3,4-oxadiazol-2-yl]-6-bromo-5-(trifluoromethyl)pyridin-3-amine

2-[5-[(1R,3Z,5Z)-1-amino-2-methylidenehepta-3,5-dienyl]-1,3,4-oxadiazol-2-yl]-6-bromo-5-(trifluoromethyl)pyridin-3-amine (PubChem CID 162591715) has the molecular formula C16H15BrF3N5O and a molecular weight of 430.23 g/mol. Its IUPAC name is 2-[5-[(1R,3Z,5Z)-1-amino-2-methylidenehepta-3,5-dienyl]-1,3,4-oxadiazol-2-yl]-6-bromo-5-(trifluoromethyl)pyridin-3-amine.

Molecular Properties

Compound Name2-[5-[(1R,3Z,5Z)-1-amino-2-methylidenehepta-3,5-dienyl]-1,3,4-oxadiazol-2-yl]-6-bromo-5-(trifluoromethyl)pyridin-3-amine
PubChem CID162591715
Molecular FormulaC16H15BrF3N5O
Molecular Weight430.23 g/mol
Exact Mass429.04
IUPAC Name2-[5-[(1R,3Z,5Z)-1-amino-2-methylidenehepta-3,5-dienyl]-1,3,4-oxadiazol-2-yl]-6-bromo-5-(trifluoromethyl)pyridin-3-amine
SMILESC=C(/C=C\C=C/C)[C@@H](N)c1nnc(-c2nc(Br)c(C(F)(F)F)cc2N)o1
InChIInChI=1S/C16H15BrF3N5O/c1-3-4-5-6-8(2)11(22)14-24-25-15(26-14)12-10(21)7-9(13(17)23-12)16(18,19)20/h3-7,11H,2,21-22H2,1H3/b4-3-,6-5-/t11-/m1/s1
InChIKeyGASBUQZUJWRZDU-IAWQTWABSA-N
XLogP4.18
TPSA103.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.23
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1R,3Z,5Z)-1-amino-2-methylidenehepta-3,5-dienyl]-1,3,4-oxadiazol-2-yl]-6-bromo-5-(trifluoromethyl)pyridin-3-amine?
The IUPAC name of 2-[5-[(1R,3Z,5Z)-1-amino-2-methylidenehepta-3,5-dienyl]-1,3,4-oxadiazol-2-yl]-6-bromo-5-(trifluoromethyl)pyridin-3-amine (CID 162591715) is 2-[5-[(1R,3Z,5Z)-1-amino-2-methylidenehepta-3,5-dienyl]-1,3,4-oxadiazol-2-yl]-6-bromo-5-(trifluoromethyl)pyridin-3-amine.
What is the SMILES notation for 2-[5-[(1R,3Z,5Z)-1-amino-2-methylidenehepta-3,5-dienyl]-1,3,4-oxadiazol-2-yl]-6-bromo-5-(trifluoromethyl)pyridin-3-amine?
The canonical SMILES for 2-[5-[(1R,3Z,5Z)-1-amino-2-methylidenehepta-3,5-dienyl]-1,3,4-oxadiazol-2-yl]-6-bromo-5-(trifluoromethyl)pyridin-3-amine is C=C(/C=C\C=C/C)[C@@H](N)c1nnc(-c2nc(Br)c(C(F)(F)F)cc2N)o1.
What is the InChIKey of 2-[5-[(1R,3Z,5Z)-1-amino-2-methylidenehepta-3,5-dienyl]-1,3,4-oxadiazol-2-yl]-6-bromo-5-(trifluoromethyl)pyridin-3-amine?
The InChIKey is GASBUQZUJWRZDU-IAWQTWABSA-N. The full InChI is InChI=1S/C16H15BrF3N5O/c1-3-4-5-6-8(2)11(22)14-24-25-15(26-14)12-10(21)7-9(13(17)23-12)16(18,19)20/h3-7,11H,2,21-22H2,1H3/b4-3-,6-5-/t11-/m1/s1.
What are the key properties of 2-[5-[(1R,3Z,5Z)-1-amino-2-methylidenehepta-3,5-dienyl]-1,3,4-oxadiazol-2-yl]-6-bromo-5-(trifluoromethyl)pyridin-3-amine?
2-[5-[(1R,3Z,5Z)-1-amino-2-methylidenehepta-3,5-dienyl]-1,3,4-oxadiazol-2-yl]-6-bromo-5-(trifluoromethyl)pyridin-3-amine has a molecular weight of 430.23 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1R,3Z,5Z)-1-amino-2-methylidenehepta-3,5-dienyl]-1,3,4-oxadiazol-2-yl]-6-bromo-5-(trifluoromethyl)pyridin-3-amine is sourced from PubChem (CID 162591715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).