1-(5-bromo-4-fluoro-2-methylphenyl)-4-cyclopropylimidazole;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-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

C47H49BrF2N14O — CID 158539285

About 1-(5-bromo-4-fluoro-2-methylphenyl)-4-cyclopropylimidazole;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-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

1-(5-bromo-4-fluoro-2-methylphenyl)-4-cyclopropylimidazole;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-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 (PubChem CID 158539285) has the molecular formula C47H49BrF2N14O and a molecular weight of 943.91 g/mol. Its IUPAC name is 1-(5-bromo-4-fluoro-2-methylphenyl)-4-cyclopropylimidazole;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-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.

Molecular Properties

• Compound Name: 1-(5-bromo-4-fluoro-2-methylphenyl)-4-cyclopropylimidazole;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-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
• PubChem CID: 158539285
• Molecular Formula: C47H49BrF2N14O
• Molecular Weight: 943.91 g/mol
• Exact Mass: 942.34
• IUPAC Name: 1-(5-bromo-4-fluoro-2-methylphenyl)-4-cyclopropylimidazole;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-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
• SMILES: CC(C)n1cnnc1-c1cccc(N)n1.Cc1cc(F)c(Br)cc1-n1cnc(C2CC2)c1.Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1
• InChI: InChI=1S/C24H24FN7O.C13H12BrFN2.C10H13N5/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16;1-8-4-11(15)10(14)5-13(8)17-6-12(16-7-17)9-2-3-9;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33);4-7,9H,2-3H2,1H3;3-7H,1-2H3,(H2,11,13)
• InChIKey: HOHZNSDQXJWOJW-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 177.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.91
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-fluoro-2-methylphenyl)-4-cyclopropylimidazole;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-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?

The IUPAC name of 1-(5-bromo-4-fluoro-2-methylphenyl)-4-cyclopropylimidazole;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-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 (CID 158539285) is 1-(5-bromo-4-fluoro-2-methylphenyl)-4-cyclopropylimidazole;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-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.

What is the SMILES notation for 1-(5-bromo-4-fluoro-2-methylphenyl)-4-cyclopropylimidazole;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-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?

The canonical SMILES for 1-(5-bromo-4-fluoro-2-methylphenyl)-4-cyclopropylimidazole;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-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 is CC(C)n1cnnc1-c1cccc(N)n1.Cc1cc(F)c(Br)cc1-n1cnc(C2CC2)c1.Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1.

What is the InChIKey of 1-(5-bromo-4-fluoro-2-methylphenyl)-4-cyclopropylimidazole;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-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?

The InChIKey is HOHZNSDQXJWOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O.C13H12BrFN2.C10H13N5/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16;1-8-4-11(15)10(14)5-13(8)17-6-12(16-7-17)9-2-3-9;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33);4-7,9H,2-3H2,1H3;3-7H,1-2H3,(H2,11,13).

What are the key properties of 1-(5-bromo-4-fluoro-2-methylphenyl)-4-cyclopropylimidazole;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-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?

1-(5-bromo-4-fluoro-2-methylphenyl)-4-cyclopropylimidazole;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-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 has a molecular weight of 943.91 g/mol, XLogP of 10.15, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromo-4-fluoro-2-methylphenyl)-4-cyclopropylimidazole;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-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 is sourced from PubChem (CID 158539285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).