5-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-fluorobenzoyl chloride;bis(5-[2-(3,4-difluorophenyl)-2-oxoethyl]-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

C75H63Cl3F9N15O6 — CID 160931835

About 5-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-fluorobenzoyl chloride;bis(5-[2-(3,4-difluorophenyl)-2-oxoethyl]-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-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-fluorobenzoyl chloride;bis(5-[2-(3,4-difluorophenyl)-2-oxoethyl]-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 160931835) has the molecular formula C75H63Cl3F9N15O6 and a molecular weight of 1547.77 g/mol. Its IUPAC name is 5-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-fluorobenzoyl chloride;bis(5-[2-(3,4-difluorophenyl)-2-oxoethyl]-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-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-fluorobenzoyl chloride;bis(5-[2-(3,4-difluorophenyl)-2-oxoethyl]-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: 160931835
• Molecular Formula: C75H63Cl3F9N15O6
• Molecular Weight: 1547.77 g/mol
• Exact Mass: 1545.40
• IUPAC Name: 5-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-fluorobenzoyl chloride;bis(5-[2-(3,4-difluorophenyl)-2-oxoethyl]-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(CC(=O)c3ccc(F)c(F)c3)ccc2F)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(CC(=O)c3ccc(F)c(F)c3)ccc2F)n1.Cl.Cl.O=C(Cc1ccc(F)c(C(=O)Cl)c1)c1ccc(F)c(F)c1
• InChI: InChI=1S/2C25H20F3N5O2.C15H8ClF3O2.C10H13N5.2ClH/c2*1-14(2)33-13-29-32-24(33)21-4-3-5-23(30-21)31-25(35)17-10-15(6-8-18(17)26)11-22(34)16-7-9-19(27)20(28)12-16;16-15(21)10-5-8(1-3-11(10)17)6-14(20)9-2-4-12(18)13(19)7-9;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;;/h2*3-10,12-14H,11H2,1-2H3,(H,30,31,35);1-5,7H,6H2;3-7H,1-2H3,(H2,11,13);2*1H
• InChIKey: LCBHAIQRHZHPNY-UHFFFAOYSA-N
• XLogP: 16.29
• TPSA: 283.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1547.77
LogP ≤ 5	16.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-fluorobenzoyl chloride;bis(5-[2-(3,4-difluorophenyl)-2-oxoethyl]-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-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-fluorobenzoyl chloride;bis(5-[2-(3,4-difluorophenyl)-2-oxoethyl]-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 160931835) is 5-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-fluorobenzoyl chloride;bis(5-[2-(3,4-difluorophenyl)-2-oxoethyl]-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-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-fluorobenzoyl chloride;bis(5-[2-(3,4-difluorophenyl)-2-oxoethyl]-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-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-fluorobenzoyl chloride;bis(5-[2-(3,4-difluorophenyl)-2-oxoethyl]-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(CC(=O)c3ccc(F)c(F)c3)ccc2F)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(CC(=O)c3ccc(F)c(F)c3)ccc2F)n1.Cl.Cl.O=C(Cc1ccc(F)c(C(=O)Cl)c1)c1ccc(F)c(F)c1.

What is the InChIKey of 5-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-fluorobenzoyl chloride;bis(5-[2-(3,4-difluorophenyl)-2-oxoethyl]-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 LCBHAIQRHZHPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H20F3N5O2.C15H8ClF3O2.C10H13N5.2ClH/c2*1-14(2)33-13-29-32-24(33)21-4-3-5-23(30-21)31-25(35)17-10-15(6-8-18(17)26)11-22(34)16-7-9-19(27)20(28)12-16;16-15(21)10-5-8(1-3-11(10)17)6-14(20)9-2-4-12(18)13(19)7-9;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;;/h2*3-10,12-14H,11H2,1-2H3,(H,30,31,35);1-5,7H,6H2;3-7H,1-2H3,(H2,11,13);2*1H.

What are the key properties of 5-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-fluorobenzoyl chloride;bis(5-[2-(3,4-difluorophenyl)-2-oxoethyl]-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-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-fluorobenzoyl chloride;bis(5-[2-(3,4-difluorophenyl)-2-oxoethyl]-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 1547.77 g/mol, XLogP of 16.29, 20 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-fluorobenzoyl chloride;bis(5-[2-(3,4-difluorophenyl)-2-oxoethyl]-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 160931835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).