4-bromo-3,3-dimethyl-1-pyridin-3-yl-3a,7a-dihydroindol-2-one;5-bromo-2-(trifluoromethyl)benzoic acid;4-fluorobenzene-1,2-diamine;[3-(6-fluoro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)phenyl]boronic acid;bis(4-[3-(6-fluoro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-pyridin-3-ylindol-2-one);6-fluoro-2-[5-methyl-2-(trifluoromethyl)phenyl]-1H-benzimidazole

C116H85BBr2F20N16O7 — CID 159285876

About 4-bromo-3,3-dimethyl-1-pyridin-3-yl-3a,7a-dihydroindol-2-one;5-bromo-2-(trifluoromethyl)benzoic acid;4-fluorobenzene-1,2-diamine;[3-(6-fluoro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)phenyl]boronic acid;bis(4-[3-(6-fluoro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-pyridin-3-ylindol-2-one);6-fluoro-2-[5-methyl-2-(trifluoromethyl)phenyl]-1H-benzimidazole

4-bromo-3,3-dimethyl-1-pyridin-3-yl-3a,7a-dihydroindol-2-one;5-bromo-2-(trifluoromethyl)benzoic acid;4-fluorobenzene-1,2-diamine;[3-(6-fluoro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)phenyl]boronic acid;bis(4-[3-(6-fluoro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-pyridin-3-ylindol-2-one);6-fluoro-2-[5-methyl-2-(trifluoromethyl)phenyl]-1H-benzimidazole (PubChem CID 159285876) has the molecular formula C116H85BBr2F20N16O7 and a molecular weight of 2365.64 g/mol. Its IUPAC name is 4-bromo-3,3-dimethyl-1-pyridin-3-yl-3a,7a-dihydroindol-2-one;5-bromo-2-(trifluoromethyl)benzoic acid;4-fluorobenzene-1,2-diamine;[3-(6-fluoro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)phenyl]boronic acid;bis(4-[3-(6-fluoro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-pyridin-3-ylindol-2-one);6-fluoro-2-[5-methyl-2-(trifluoromethyl)phenyl]-1H-benzimidazole.

Molecular Properties

• Compound Name: 4-bromo-3,3-dimethyl-1-pyridin-3-yl-3a,7a-dihydroindol-2-one;5-bromo-2-(trifluoromethyl)benzoic acid;4-fluorobenzene-1,2-diamine;[3-(6-fluoro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)phenyl]boronic acid;bis(4-[3-(6-fluoro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-pyridin-3-ylindol-2-one);6-fluoro-2-[5-methyl-2-(trifluoromethyl)phenyl]-1H-benzimidazole
• PubChem CID: 159285876
• Molecular Formula: C116H85BBr2F20N16O7
• Molecular Weight: 2365.64 g/mol
• Exact Mass: 2362.49
• IUPAC Name: 4-bromo-3,3-dimethyl-1-pyridin-3-yl-3a,7a-dihydroindol-2-one;5-bromo-2-(trifluoromethyl)benzoic acid;4-fluorobenzene-1,2-diamine;[3-(6-fluoro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)phenyl]boronic acid;bis(4-[3-(6-fluoro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-pyridin-3-ylindol-2-one);6-fluoro-2-[5-methyl-2-(trifluoromethyl)phenyl]-1H-benzimidazole
• SMILES: CC1(C)C(=O)N(c2cccnc2)C2C=CC=C(Br)C21.CC1(C)C(=O)N(c2cccnc2)c2cccc(-c3ccc(C(F)(F)F)c(-c4nc5ccc(F)cc5[nH]4)c3)c21.CC1(C)C(=O)N(c2cccnc2)c2cccc(-c3ccc(C(F)(F)F)c(-c4nc5ccc(F)cc5[nH]4)c3)c21.Cc1ccc(C(F)(F)F)c(-c2nc3ccc(F)cc3[nH]2)c1.Nc1ccc(F)cc1N.O=C(O)c1cc(Br)ccc1C(F)(F)F.OB(O)c1ccc(C(F)(F)F)c(-c2nc3ccc(F)cc3[nH]2)c1
• InChI: InChI=1S/2C29H20F4N4O.C15H15BrN2O.C15H10F4N2.C14H9BF4N2O2.C8H4BrF3O2.C6H7FN2/c2*1-28(2)25-19(6-3-7-24(25)37(27(28)38)18-5-4-12-34-15-18)16-8-10-21(29(31,32)33)20(13-16)26-35-22-11-9-17(30)14-23(22)36-26;1-15(2)13-11(16)6-3-7-12(13)18(14(15)19)10-5-4-8-17-9-10;1-8-2-4-11(15(17,18)19)10(6-8)14-20-12-5-3-9(16)7-13(12)21-14;16-8-2-4-11-12(6-8)21-13(20-11)9-5-7(15(22)23)1-3-10(9)14(17,18)19;9-4-1-2-6(8(10,11)12)5(3-4)7(13)14;7-4-1-2-5(8)6(9)3-4/h2*3-15H,1-2H3,(H,35,36);3-9,12-13H,1-2H3;2-7H,1H3,(H,20,21);1-6,22-23H,(H,20,21);1-3H,(H,13,14);1-3H,8-9H2
• InChIKey: KZMQNGUJMNXLPA-UHFFFAOYSA-N
• XLogP: 29.02
• TPSA: 344.12 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2365.64
LogP ≤ 5	29.02
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,3-dimethyl-1-pyridin-3-yl-3a,7a-dihydroindol-2-one;5-bromo-2-(trifluoromethyl)benzoic acid;4-fluorobenzene-1,2-diamine;[3-(6-fluoro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)phenyl]boronic acid;bis(4-[3-(6-fluoro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-pyridin-3-ylindol-2-one);6-fluoro-2-[5-methyl-2-(trifluoromethyl)phenyl]-1H-benzimidazole?

The IUPAC name of 4-bromo-3,3-dimethyl-1-pyridin-3-yl-3a,7a-dihydroindol-2-one;5-bromo-2-(trifluoromethyl)benzoic acid;4-fluorobenzene-1,2-diamine;[3-(6-fluoro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)phenyl]boronic acid;bis(4-[3-(6-fluoro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-pyridin-3-ylindol-2-one);6-fluoro-2-[5-methyl-2-(trifluoromethyl)phenyl]-1H-benzimidazole (CID 159285876) is 4-bromo-3,3-dimethyl-1-pyridin-3-yl-3a,7a-dihydroindol-2-one;5-bromo-2-(trifluoromethyl)benzoic acid;4-fluorobenzene-1,2-diamine;[3-(6-fluoro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)phenyl]boronic acid;bis(4-[3-(6-fluoro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-pyridin-3-ylindol-2-one);6-fluoro-2-[5-methyl-2-(trifluoromethyl)phenyl]-1H-benzimidazole.

What is the SMILES notation for 4-bromo-3,3-dimethyl-1-pyridin-3-yl-3a,7a-dihydroindol-2-one;5-bromo-2-(trifluoromethyl)benzoic acid;4-fluorobenzene-1,2-diamine;[3-(6-fluoro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)phenyl]boronic acid;bis(4-[3-(6-fluoro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-pyridin-3-ylindol-2-one);6-fluoro-2-[5-methyl-2-(trifluoromethyl)phenyl]-1H-benzimidazole?

The canonical SMILES for 4-bromo-3,3-dimethyl-1-pyridin-3-yl-3a,7a-dihydroindol-2-one;5-bromo-2-(trifluoromethyl)benzoic acid;4-fluorobenzene-1,2-diamine;[3-(6-fluoro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)phenyl]boronic acid;bis(4-[3-(6-fluoro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-pyridin-3-ylindol-2-one);6-fluoro-2-[5-methyl-2-(trifluoromethyl)phenyl]-1H-benzimidazole is CC1(C)C(=O)N(c2cccnc2)C2C=CC=C(Br)C21.CC1(C)C(=O)N(c2cccnc2)c2cccc(-c3ccc(C(F)(F)F)c(-c4nc5ccc(F)cc5[nH]4)c3)c21.CC1(C)C(=O)N(c2cccnc2)c2cccc(-c3ccc(C(F)(F)F)c(-c4nc5ccc(F)cc5[nH]4)c3)c21.Cc1ccc(C(F)(F)F)c(-c2nc3ccc(F)cc3[nH]2)c1.Nc1ccc(F)cc1N.O=C(O)c1cc(Br)ccc1C(F)(F)F.OB(O)c1ccc(C(F)(F)F)c(-c2nc3ccc(F)cc3[nH]2)c1.

What is the InChIKey of 4-bromo-3,3-dimethyl-1-pyridin-3-yl-3a,7a-dihydroindol-2-one;5-bromo-2-(trifluoromethyl)benzoic acid;4-fluorobenzene-1,2-diamine;[3-(6-fluoro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)phenyl]boronic acid;bis(4-[3-(6-fluoro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-pyridin-3-ylindol-2-one);6-fluoro-2-[5-methyl-2-(trifluoromethyl)phenyl]-1H-benzimidazole?

The InChIKey is KZMQNGUJMNXLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H20F4N4O.C15H15BrN2O.C15H10F4N2.C14H9BF4N2O2.C8H4BrF3O2.C6H7FN2/c2*1-28(2)25-19(6-3-7-24(25)37(27(28)38)18-5-4-12-34-15-18)16-8-10-21(29(31,32)33)20(13-16)26-35-22-11-9-17(30)14-23(22)36-26;1-15(2)13-11(16)6-3-7-12(13)18(14(15)19)10-5-4-8-17-9-10;1-8-2-4-11(15(17,18)19)10(6-8)14-20-12-5-3-9(16)7-13(12)21-14;16-8-2-4-11-12(6-8)21-13(20-11)9-5-7(15(22)23)1-3-10(9)14(17,18)19;9-4-1-2-6(8(10,11)12)5(3-4)7(13)14;7-4-1-2-5(8)6(9)3-4/h2*3-15H,1-2H3,(H,35,36);3-9,12-13H,1-2H3;2-7H,1H3,(H,20,21);1-6,22-23H,(H,20,21);1-3H,(H,13,14);1-3H,8-9H2.

What are the key properties of 4-bromo-3,3-dimethyl-1-pyridin-3-yl-3a,7a-dihydroindol-2-one;5-bromo-2-(trifluoromethyl)benzoic acid;4-fluorobenzene-1,2-diamine;[3-(6-fluoro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)phenyl]boronic acid;bis(4-[3-(6-fluoro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-pyridin-3-ylindol-2-one);6-fluoro-2-[5-methyl-2-(trifluoromethyl)phenyl]-1H-benzimidazole?

4-bromo-3,3-dimethyl-1-pyridin-3-yl-3a,7a-dihydroindol-2-one;5-bromo-2-(trifluoromethyl)benzoic acid;4-fluorobenzene-1,2-diamine;[3-(6-fluoro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)phenyl]boronic acid;bis(4-[3-(6-fluoro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-pyridin-3-ylindol-2-one);6-fluoro-2-[5-methyl-2-(trifluoromethyl)phenyl]-1H-benzimidazole has a molecular weight of 2365.64 g/mol, XLogP of 29.02, 11 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3,3-dimethyl-1-pyridin-3-yl-3a,7a-dihydroindol-2-one;5-bromo-2-(trifluoromethyl)benzoic acid;4-fluorobenzene-1,2-diamine;[3-(6-fluoro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)phenyl]boronic acid;bis(4-[3-(6-fluoro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-pyridin-3-ylindol-2-one);6-fluoro-2-[5-methyl-2-(trifluoromethyl)phenyl]-1H-benzimidazole is sourced from PubChem (CID 159285876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).