5-[(6-bromo-2-pyridinyl)oxy]-2-fluorobenzoic acid;bis(5-[(6-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;dihydrochloride

C66H58Br3Cl2F3N18O7 — CID 157257214

About 5-[(6-bromo-2-pyridinyl)oxy]-2-fluorobenzoic acid;bis(5-[(6-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;dihydrochloride

5-[(6-bromo-2-pyridinyl)oxy]-2-fluorobenzoic acid;bis(5-[(6-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;dihydrochloride (PubChem CID 157257214) has the molecular formula C66H58Br3Cl2F3N18O7 and a molecular weight of 1582.92 g/mol. Its IUPAC name is 5-[(6-bromo-2-pyridinyl)oxy]-2-fluorobenzoic acid;bis(5-[(6-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;dihydrochloride.

Molecular Properties

• Compound Name: 5-[(6-bromo-2-pyridinyl)oxy]-2-fluorobenzoic acid;bis(5-[(6-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;dihydrochloride
• PubChem CID: 157257214
• Molecular Formula: C66H58Br3Cl2F3N18O7
• Molecular Weight: 1582.92 g/mol
• Exact Mass: 1578.16
• IUPAC Name: 5-[(6-bromo-2-pyridinyl)oxy]-2-fluorobenzoic acid;bis(5-[(6-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;dihydrochloride
• SMILES: CC(C)n1cnnc1-c1cccc(N)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(Oc3cccc(Br)n3)ccc2F)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(Oc3cccc(Br)n3)ccc2F)n1.Cl.Cl.O=C(O)c1cc(Oc2cccc(Br)n2)ccc1F
• InChI: InChI=1S/2C22H18BrFN6O2.C12H7BrFNO3.C10H13N5.2ClH/c2*1-13(2)30-12-25-29-21(30)17-5-3-7-19(26-17)28-22(31)15-11-14(9-10-16(15)24)32-20-8-4-6-18(23)27-20;13-10-2-1-3-11(15-10)18-7-4-5-9(14)8(6-7)12(16)17;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;;/h2*3-13H,1-2H3,(H,26,28,31);1-6H,(H,16,17);3-7H,1-2H3,(H2,11,13);2*1H
• InChIKey: QSKQHDXJNQJANA-UHFFFAOYSA-N
• XLogP: 16.34
• TPSA: 318.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1582.92
LogP ≤ 5	16.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(6-bromo-2-pyridinyl)oxy]-2-fluorobenzoic acid;bis(5-[(6-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;dihydrochloride?

The IUPAC name of 5-[(6-bromo-2-pyridinyl)oxy]-2-fluorobenzoic acid;bis(5-[(6-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;dihydrochloride (CID 157257214) is 5-[(6-bromo-2-pyridinyl)oxy]-2-fluorobenzoic acid;bis(5-[(6-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;dihydrochloride.

What is the SMILES notation for 5-[(6-bromo-2-pyridinyl)oxy]-2-fluorobenzoic acid;bis(5-[(6-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;dihydrochloride?

The canonical SMILES for 5-[(6-bromo-2-pyridinyl)oxy]-2-fluorobenzoic acid;bis(5-[(6-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;dihydrochloride is CC(C)n1cnnc1-c1cccc(N)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(Oc3cccc(Br)n3)ccc2F)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(Oc3cccc(Br)n3)ccc2F)n1.Cl.Cl.O=C(O)c1cc(Oc2cccc(Br)n2)ccc1F.

What is the InChIKey of 5-[(6-bromo-2-pyridinyl)oxy]-2-fluorobenzoic acid;bis(5-[(6-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;dihydrochloride?

The InChIKey is QSKQHDXJNQJANA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H18BrFN6O2.C12H7BrFNO3.C10H13N5.2ClH/c2*1-13(2)30-12-25-29-21(30)17-5-3-7-19(26-17)28-22(31)15-11-14(9-10-16(15)24)32-20-8-4-6-18(23)27-20;13-10-2-1-3-11(15-10)18-7-4-5-9(14)8(6-7)12(16)17;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;;/h2*3-13H,1-2H3,(H,26,28,31);1-6H,(H,16,17);3-7H,1-2H3,(H2,11,13);2*1H.

What are the key properties of 5-[(6-bromo-2-pyridinyl)oxy]-2-fluorobenzoic acid;bis(5-[(6-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;dihydrochloride?

5-[(6-bromo-2-pyridinyl)oxy]-2-fluorobenzoic acid;bis(5-[(6-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;dihydrochloride has a molecular weight of 1582.92 g/mol, XLogP of 16.34, 17 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6-bromo-2-pyridinyl)oxy]-2-fluorobenzoic acid;bis(5-[(6-bromo-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;dihydrochloride is sourced from PubChem (CID 157257214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).