4-N-(2-fluoro-4-pyridinyl)-2-N-(3-oxabicyclo[3.1.0]hex-1(6)-en-6-yl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine

C19H13F4N7O — CID 134388063

About 4-N-(2-fluoro-4-pyridinyl)-2-N-(3-oxabicyclo[3.1.0]hex-1(6)-en-6-yl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine

4-N-(2-fluoro-4-pyridinyl)-2-N-(3-oxabicyclo[3.1.0]hex-1(6)-en-6-yl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine (PubChem CID 134388063) has the molecular formula C19H13F4N7O and a molecular weight of 431.35 g/mol. Its IUPAC name is 4-N-(2-fluoro-4-pyridinyl)-2-N-(3-oxabicyclo[3.1.0]hex-1(6)-en-6-yl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(2-fluoro-4-pyridinyl)-2-N-(3-oxabicyclo[3.1.0]hex-1(6)-en-6-yl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
• PubChem CID: 134388063
• Molecular Formula: C19H13F4N7O
• Molecular Weight: 431.35 g/mol
• Exact Mass: 431.11
• IUPAC Name: 4-N-(2-fluoro-4-pyridinyl)-2-N-(3-oxabicyclo[3.1.0]hex-1(6)-en-6-yl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
• SMILES: Fc1cc(Nc2nc(NC3=C4COCC43)nc(-c3cccc(C(F)(F)F)n3)n2)ccn1
• InChI: InChI=1S/C19H13F4N7O/c20-14-6-9(4-5-24-14)25-17-28-16(12-2-1-3-13(26-12)19(21,22)23)29-18(30-17)27-15-10-7-31-8-11(10)15/h1-6,10H,7-8H2,(H2,24,25,27,28,29,30)
• InChIKey: MDIVYDFHLUJSBS-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 97.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.35
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-fluoro-4-pyridinyl)-2-N-(3-oxabicyclo[3.1.0]hex-1(6)-en-6-yl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?

The IUPAC name of 4-N-(2-fluoro-4-pyridinyl)-2-N-(3-oxabicyclo[3.1.0]hex-1(6)-en-6-yl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine (CID 134388063) is 4-N-(2-fluoro-4-pyridinyl)-2-N-(3-oxabicyclo[3.1.0]hex-1(6)-en-6-yl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 4-N-(2-fluoro-4-pyridinyl)-2-N-(3-oxabicyclo[3.1.0]hex-1(6)-en-6-yl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 4-N-(2-fluoro-4-pyridinyl)-2-N-(3-oxabicyclo[3.1.0]hex-1(6)-en-6-yl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine is Fc1cc(Nc2nc(NC3=C4COCC43)nc(-c3cccc(C(F)(F)F)n3)n2)ccn1.

What is the InChIKey of 4-N-(2-fluoro-4-pyridinyl)-2-N-(3-oxabicyclo[3.1.0]hex-1(6)-en-6-yl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?

The InChIKey is MDIVYDFHLUJSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N7O/c20-14-6-9(4-5-24-14)25-17-28-16(12-2-1-3-13(26-12)19(21,22)23)29-18(30-17)27-15-10-7-31-8-11(10)15/h1-6,10H,7-8H2,(H2,24,25,27,28,29,30).

What are the key properties of 4-N-(2-fluoro-4-pyridinyl)-2-N-(3-oxabicyclo[3.1.0]hex-1(6)-en-6-yl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?

4-N-(2-fluoro-4-pyridinyl)-2-N-(3-oxabicyclo[3.1.0]hex-1(6)-en-6-yl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 431.35 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(2-fluoro-4-pyridinyl)-2-N-(3-oxabicyclo[3.1.0]hex-1(6)-en-6-yl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 134388063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).