1-(6-fluoro-2-pyridinyl)-N-[(6-fluoro-2-pyridinyl)methyl]-N-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-2-pyridinyl]methyl]methanamine

C28H23F2N5O2 — CID 101440416

IUPAC1-(6-fluoro-2-pyridinyl)-N-[(6-fluoro-2-pyridinyl)methyl]-N-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-2-pyridinyl]methyl]methanamine
SMILESCOc1ccc(-c2cnc(-c3ccnc(CN(Cc4cccc(F)n4)Cc4cccc(F)n4)c3)o2)cc1
InChIInChI=1S/C28H23F2N5O2/c1-36-24-10-8-19(9-11-24)25-15-32-28(37-25)20-12-13-31-23(14-20)18-35(16-21-4-2-6-26(29)33-21)17-22-5-3-7-27(30)34-22/h2-15H,16-18H2,1H3
InChIKeyWXOGJUFPECJRJO-UHFFFAOYSA-N
MW499.52 g/mol
LogP5.68
Rot. Bonds9

About 1-(6-fluoro-2-pyridinyl)-N-[(6-fluoro-2-pyridinyl)methyl]-N-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-2-pyridinyl]methyl]methanamine

1-(6-fluoro-2-pyridinyl)-N-[(6-fluoro-2-pyridinyl)methyl]-N-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-2-pyridinyl]methyl]methanamine (PubChem CID 101440416) has the molecular formula C28H23F2N5O2 and a molecular weight of 499.52 g/mol. Its IUPAC name is 1-(6-fluoro-2-pyridinyl)-N-[(6-fluoro-2-pyridinyl)methyl]-N-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-2-pyridinyl]methyl]methanamine.

Molecular Properties

Compound Name1-(6-fluoro-2-pyridinyl)-N-[(6-fluoro-2-pyridinyl)methyl]-N-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-2-pyridinyl]methyl]methanamine
PubChem CID101440416
Molecular FormulaC28H23F2N5O2
Molecular Weight499.52 g/mol
Exact Mass499.18
IUPAC Name1-(6-fluoro-2-pyridinyl)-N-[(6-fluoro-2-pyridinyl)methyl]-N-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-2-pyridinyl]methyl]methanamine
SMILESCOc1ccc(-c2cnc(-c3ccnc(CN(Cc4cccc(F)n4)Cc4cccc(F)n4)c3)o2)cc1
InChIInChI=1S/C28H23F2N5O2/c1-36-24-10-8-19(9-11-24)25-15-32-28(37-25)20-12-13-31-23(14-20)18-35(16-21-4-2-6-26(29)33-21)17-22-5-3-7-27(30)34-22/h2-15H,16-18H2,1H3
InChIKeyWXOGJUFPECJRJO-UHFFFAOYSA-N
XLogP5.68
TPSA77.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.52
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-(6-fluoro-2-pyridinyl)-N-[(6-fluoro-2-pyridinyl)methyl]-N-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-2-pyridinyl]methyl]methanamine?
The IUPAC name of 1-(6-fluoro-2-pyridinyl)-N-[(6-fluoro-2-pyridinyl)methyl]-N-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-2-pyridinyl]methyl]methanamine (CID 101440416) is 1-(6-fluoro-2-pyridinyl)-N-[(6-fluoro-2-pyridinyl)methyl]-N-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-2-pyridinyl]methyl]methanamine.
What is the SMILES notation for 1-(6-fluoro-2-pyridinyl)-N-[(6-fluoro-2-pyridinyl)methyl]-N-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-2-pyridinyl]methyl]methanamine?
The canonical SMILES for 1-(6-fluoro-2-pyridinyl)-N-[(6-fluoro-2-pyridinyl)methyl]-N-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-2-pyridinyl]methyl]methanamine is COc1ccc(-c2cnc(-c3ccnc(CN(Cc4cccc(F)n4)Cc4cccc(F)n4)c3)o2)cc1.
What is the InChIKey of 1-(6-fluoro-2-pyridinyl)-N-[(6-fluoro-2-pyridinyl)methyl]-N-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-2-pyridinyl]methyl]methanamine?
The InChIKey is WXOGJUFPECJRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N5O2/c1-36-24-10-8-19(9-11-24)25-15-32-28(37-25)20-12-13-31-23(14-20)18-35(16-21-4-2-6-26(29)33-21)17-22-5-3-7-27(30)34-22/h2-15H,16-18H2,1H3.
What are the key properties of 1-(6-fluoro-2-pyridinyl)-N-[(6-fluoro-2-pyridinyl)methyl]-N-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-2-pyridinyl]methyl]methanamine?
1-(6-fluoro-2-pyridinyl)-N-[(6-fluoro-2-pyridinyl)methyl]-N-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-2-pyridinyl]methyl]methanamine has a molecular weight of 499.52 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-2-pyridinyl)-N-[(6-fluoro-2-pyridinyl)methyl]-N-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-2-pyridinyl]methyl]methanamine is sourced from PubChem (CID 101440416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).