6-[3-cyclopropyl-2-ethynyl-5-(2-fluorophenyl)imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid

C25H26FN5O5S2 — CID 87735507

About 6-[3-cyclopropyl-2-ethynyl-5-(2-fluorophenyl)imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid

6-[3-cyclopropyl-2-ethynyl-5-(2-fluorophenyl)imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid (PubChem CID 87735507) has the molecular formula C25H26FN5O5S2 and a molecular weight of 559.65 g/mol. Its IUPAC name is 6-[3-cyclopropyl-2-ethynyl-5-(2-fluorophenyl)imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid.

Molecular Properties

• Compound Name: 6-[3-cyclopropyl-2-ethynyl-5-(2-fluorophenyl)imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid
• PubChem CID: 87735507
• Molecular Formula: C25H26FN5O5S2
• Molecular Weight: 559.65 g/mol
• Exact Mass: 559.14
• IUPAC Name: 6-[3-cyclopropyl-2-ethynyl-5-(2-fluorophenyl)imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid
• SMILES: C#Cc1nc(-c2ccccc2F)c(-c2ccc3nc(N)n(S(=O)(=O)C(C)C)c3c2)n1C1CC1.CS(=O)(=O)O
• InChI: InChI=1S/C24H22FN5O2S.CH4O3S/c1-4-21-28-22(17-7-5-6-8-18(17)25)23(29(21)16-10-11-16)15-9-12-19-20(13-15)30(24(26)27-19)33(31,32)14(2)3;1-5(2,3)4/h1,5-9,12-14,16H,10-11H2,2-3H3,(H2,26,27);1H3,(H,2,3,4)
• InChIKey: JWLHOJUVUFEHDU-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 150.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.65
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-cyclopropyl-2-ethynyl-5-(2-fluorophenyl)imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid?

The IUPAC name of 6-[3-cyclopropyl-2-ethynyl-5-(2-fluorophenyl)imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid (CID 87735507) is 6-[3-cyclopropyl-2-ethynyl-5-(2-fluorophenyl)imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid.

What is the SMILES notation for 6-[3-cyclopropyl-2-ethynyl-5-(2-fluorophenyl)imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid?

The canonical SMILES for 6-[3-cyclopropyl-2-ethynyl-5-(2-fluorophenyl)imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid is C#Cc1nc(-c2ccccc2F)c(-c2ccc3nc(N)n(S(=O)(=O)C(C)C)c3c2)n1C1CC1.CS(=O)(=O)O.

What is the InChIKey of 6-[3-cyclopropyl-2-ethynyl-5-(2-fluorophenyl)imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid?

The InChIKey is JWLHOJUVUFEHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2S.CH4O3S/c1-4-21-28-22(17-7-5-6-8-18(17)25)23(29(21)16-10-11-16)15-9-12-19-20(13-15)30(24(26)27-19)33(31,32)14(2)3;1-5(2,3)4/h1,5-9,12-14,16H,10-11H2,2-3H3,(H2,26,27);1H3,(H,2,3,4).

What are the key properties of 6-[3-cyclopropyl-2-ethynyl-5-(2-fluorophenyl)imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid?

6-[3-cyclopropyl-2-ethynyl-5-(2-fluorophenyl)imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid has a molecular weight of 559.65 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-cyclopropyl-2-ethynyl-5-(2-fluorophenyl)imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid is sourced from PubChem (CID 87735507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).