5-bromo-2-fluoro-4-methylbenzoic acid;5-bromo-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;5-[(E)-but-1-enyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;bis(carbon dioxide);5-(2-ethylcyclopropyl)-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

C83H86Br2F4N20O9 — CID 157390709

About 5-bromo-2-fluoro-4-methylbenzoic acid;5-bromo-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;5-[(E)-but-1-enyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;bis(carbon dioxide);5-(2-ethylcyclopropyl)-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

5-bromo-2-fluoro-4-methylbenzoic acid;5-bromo-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;5-[(E)-but-1-enyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;bis(carbon dioxide);5-(2-ethylcyclopropyl)-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 157390709) has the molecular formula C83H86Br2F4N20O9 and a molecular weight of 1743.53 g/mol. Its IUPAC name is 5-bromo-2-fluoro-4-methylbenzoic acid;5-bromo-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;5-[(E)-but-1-enyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;bis(carbon dioxide);5-(2-ethylcyclopropyl)-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: 5-bromo-2-fluoro-4-methylbenzoic acid;5-bromo-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;5-[(E)-but-1-enyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;bis(carbon dioxide);5-(2-ethylcyclopropyl)-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: 157390709
• Molecular Formula: C83H86Br2F4N20O9
• Molecular Weight: 1743.53 g/mol
• Exact Mass: 1740.52
• IUPAC Name: 5-bromo-2-fluoro-4-methylbenzoic acid;5-bromo-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;5-[(E)-but-1-enyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;bis(carbon dioxide);5-(2-ethylcyclopropyl)-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.CC/C=C/c1cc(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)c(F)cc1C.CCC1CC1c1cc(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)c(F)cc1C.Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1Br.Cc1cc(F)c(C(=O)O)cc1Br.O=C=O.O=C=O
• InChI: InChI=1S/C23H26FN5O.C22H24FN5O.C18H17BrFN5O.C10H13N5.C8H6BrFO2.2CO2/c1-5-15-10-17(15)16-11-18(19(24)9-14(16)4)23(30)27-21-8-6-7-20(26-21)22-28-25-12-29(22)13(2)3;1-5-6-8-16-12-17(18(23)11-15(16)4)22(29)26-20-10-7-9-19(25-20)21-27-24-13-28(21)14(2)3;1-10(2)25-9-21-24-17(25)15-5-4-6-16(22-15)23-18(26)12-8-13(19)11(3)7-14(12)20;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;1-4-2-7(10)5(8(11)12)3-6(4)9;2*2-1-3/h6-9,11-13,15,17H,5,10H2,1-4H3,(H,26,27,30);6-14H,5H2,1-4H3,(H,25,26,29);4-10H,1-3H3,(H,22,23,26);3-7H,1-2H3,(H2,11,13);2-3H,1H3,(H,11,12);;/b;8-6+
• InChIKey: BLYUWBHDVNNJQC-MBVWSRAISA-N
• XLogP: 17.49
• TPSA: 393.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1743.53
LogP ≤ 5	17.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-4-methylbenzoic acid;5-bromo-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;5-[(E)-but-1-enyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;bis(carbon dioxide);5-(2-ethylcyclopropyl)-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 5-bromo-2-fluoro-4-methylbenzoic acid;5-bromo-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;5-[(E)-but-1-enyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;bis(carbon dioxide);5-(2-ethylcyclopropyl)-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 157390709) is 5-bromo-2-fluoro-4-methylbenzoic acid;5-bromo-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;5-[(E)-but-1-enyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;bis(carbon dioxide);5-(2-ethylcyclopropyl)-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 5-bromo-2-fluoro-4-methylbenzoic acid;5-bromo-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;5-[(E)-but-1-enyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;bis(carbon dioxide);5-(2-ethylcyclopropyl)-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 5-bromo-2-fluoro-4-methylbenzoic acid;5-bromo-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;5-[(E)-but-1-enyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;bis(carbon dioxide);5-(2-ethylcyclopropyl)-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.CC/C=C/c1cc(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)c(F)cc1C.CCC1CC1c1cc(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)c(F)cc1C.Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1Br.Cc1cc(F)c(C(=O)O)cc1Br.O=C=O.O=C=O.

What is the InChIKey of 5-bromo-2-fluoro-4-methylbenzoic acid;5-bromo-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;5-[(E)-but-1-enyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;bis(carbon dioxide);5-(2-ethylcyclopropyl)-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 BLYUWBHDVNNJQC-MBVWSRAISA-N. The full InChI is InChI=1S/C23H26FN5O.C22H24FN5O.C18H17BrFN5O.C10H13N5.C8H6BrFO2.2CO2/c1-5-15-10-17(15)16-11-18(19(24)9-14(16)4)23(30)27-21-8-6-7-20(26-21)22-28-25-12-29(22)13(2)3;1-5-6-8-16-12-17(18(23)11-15(16)4)22(29)26-20-10-7-9-19(25-20)21-27-24-13-28(21)14(2)3;1-10(2)25-9-21-24-17(25)15-5-4-6-16(22-15)23-18(26)12-8-13(19)11(3)7-14(12)20;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;1-4-2-7(10)5(8(11)12)3-6(4)9;2*2-1-3/h6-9,11-13,15,17H,5,10H2,1-4H3,(H,26,27,30);6-14H,5H2,1-4H3,(H,25,26,29);4-10H,1-3H3,(H,22,23,26);3-7H,1-2H3,(H2,11,13);2-3H,1H3,(H,11,12);;/b;8-6+;;;;;.

What are the key properties of 5-bromo-2-fluoro-4-methylbenzoic acid;5-bromo-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;5-[(E)-but-1-enyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;bis(carbon dioxide);5-(2-ethylcyclopropyl)-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?

5-bromo-2-fluoro-4-methylbenzoic acid;5-bromo-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;5-[(E)-but-1-enyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;bis(carbon dioxide);5-(2-ethylcyclopropyl)-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 1743.53 g/mol, XLogP of 17.49, 19 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-fluoro-4-methylbenzoic acid;5-bromo-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;5-[(E)-but-1-enyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;bis(carbon dioxide);5-(2-ethylcyclopropyl)-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 157390709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).