2-cyclopropyl-1-[2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]ethanone;2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid

C48H46F6N10O3 — CID 157491868

About 2-cyclopropyl-1-[2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]ethanone;2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid

2-cyclopropyl-1-[2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]ethanone;2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid (PubChem CID 157491868) has the molecular formula C48H46F6N10O3 and a molecular weight of 924.95 g/mol. Its IUPAC name is 2-cyclopropyl-1-[2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]ethanone;2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-cyclopropyl-1-[2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]ethanone;2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid
• PubChem CID: 157491868
• Molecular Formula: C48H46F6N10O3
• Molecular Weight: 924.95 g/mol
• Exact Mass: 924.37
• IUPAC Name: 2-cyclopropyl-1-[2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]ethanone;2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid
• SMILES: Cc1cc(-n2cnc3c(NCCC(F)(F)F)cc(-c4ccnn4C)cc32)ccc1C(=O)CC1CC1.Cc1cc(-n2cnc3c(NCCC(F)(F)F)cc(-c4ccnn4C)cc32)ccc1C(=O)O
• InChI: InChI=1S/C26H26F3N5O.C22H20F3N5O2/c1-16-11-19(5-6-20(16)24(35)12-17-3-4-17)34-15-31-25-21(30-10-8-26(27,28)29)13-18(14-23(25)34)22-7-9-32-33(22)2;1-13-9-15(3-4-16(13)21(31)32)30-12-27-20-17(26-8-6-22(23,24)25)10-14(11-19(20)30)18-5-7-28-29(18)2/h5-7,9,11,13-15,17,30H,3-4,8,10,12H2,1-2H3;3-5,7,9-12,26H,6,8H2,1-2H3,(H,31,32)
• InChIKey: BXJIHNIMROEKAA-UHFFFAOYSA-N
• XLogP: 10.88
• TPSA: 149.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.95
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]ethanone;2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid?

The IUPAC name of 2-cyclopropyl-1-[2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]ethanone;2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid (CID 157491868) is 2-cyclopropyl-1-[2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]ethanone;2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid.

What is the SMILES notation for 2-cyclopropyl-1-[2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]ethanone;2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid?

The canonical SMILES for 2-cyclopropyl-1-[2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]ethanone;2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid is Cc1cc(-n2cnc3c(NCCC(F)(F)F)cc(-c4ccnn4C)cc32)ccc1C(=O)CC1CC1.Cc1cc(-n2cnc3c(NCCC(F)(F)F)cc(-c4ccnn4C)cc32)ccc1C(=O)O.

What is the InChIKey of 2-cyclopropyl-1-[2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]ethanone;2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid?

The InChIKey is BXJIHNIMROEKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O.C22H20F3N5O2/c1-16-11-19(5-6-20(16)24(35)12-17-3-4-17)34-15-31-25-21(30-10-8-26(27,28)29)13-18(14-23(25)34)22-7-9-32-33(22)2;1-13-9-15(3-4-16(13)21(31)32)30-12-27-20-17(26-8-6-22(23,24)25)10-14(11-19(20)30)18-5-7-28-29(18)2/h5-7,9,11,13-15,17,30H,3-4,8,10,12H2,1-2H3;3-5,7,9-12,26H,6,8H2,1-2H3,(H,31,32).

What are the key properties of 2-cyclopropyl-1-[2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]ethanone;2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid?

2-cyclopropyl-1-[2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]ethanone;2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid has a molecular weight of 924.95 g/mol, XLogP of 10.88, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-1-[2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]ethanone;2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid is sourced from PubChem (CID 157491868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).