5-[[6-chloro-5-(2-pyrrolidin-1-ylpyrimidin-1-ium-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate

C25H21ClF3N5O5 — CID 68659484

About 5-[[6-chloro-5-(2-pyrrolidin-1-ylpyrimidin-1-ium-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate

5-[[6-chloro-5-(2-pyrrolidin-1-ylpyrimidin-1-ium-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate (PubChem CID 68659484) has the molecular formula C25H21ClF3N5O5 and a molecular weight of 563.92 g/mol. Its IUPAC name is 5-[[6-chloro-5-(2-pyrrolidin-1-ylpyrimidin-1-ium-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 5-[[6-chloro-5-(2-pyrrolidin-1-ylpyrimidin-1-ium-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate
• PubChem CID: 68659484
• Molecular Formula: C25H21ClF3N5O5
• Molecular Weight: 563.92 g/mol
• Exact Mass: 563.12
• IUPAC Name: 5-[[6-chloro-5-(2-pyrrolidin-1-ylpyrimidin-1-ium-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate
• SMILES: Cc1ccc(Oc2nc3cc(-c4cnc(N5CCCC5)[nH+]c4)c(Cl)cc3[nH]2)cc1C(=O)O.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C23H20ClN5O3.C2HF3O2/c1-13-4-5-15(8-16(13)21(30)31)32-23-27-19-9-17(18(24)10-20(19)28-23)14-11-25-22(26-12-14)29-6-2-3-7-29;3-2(4,5)1(6)7/h4-5,8-12H,2-3,6-7H2,1H3,(H,27,28)(H,30,31);(H,6,7)
• InChIKey: PQTGKFQZFCTPLF-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 145.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.92
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-(2-pyrrolidin-1-ylpyrimidin-1-ium-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate?

The IUPAC name of 5-[[6-chloro-5-(2-pyrrolidin-1-ylpyrimidin-1-ium-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate (CID 68659484) is 5-[[6-chloro-5-(2-pyrrolidin-1-ylpyrimidin-1-ium-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate.

What is the SMILES notation for 5-[[6-chloro-5-(2-pyrrolidin-1-ylpyrimidin-1-ium-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate?

The canonical SMILES for 5-[[6-chloro-5-(2-pyrrolidin-1-ylpyrimidin-1-ium-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate is Cc1ccc(Oc2nc3cc(-c4cnc(N5CCCC5)[nH+]c4)c(Cl)cc3[nH]2)cc1C(=O)O.O=C([O-])C(F)(F)F.

What is the InChIKey of 5-[[6-chloro-5-(2-pyrrolidin-1-ylpyrimidin-1-ium-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate?

The InChIKey is PQTGKFQZFCTPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3.C2HF3O2/c1-13-4-5-15(8-16(13)21(30)31)32-23-27-19-9-17(18(24)10-20(19)28-23)14-11-25-22(26-12-14)29-6-2-3-7-29;3-2(4,5)1(6)7/h4-5,8-12H,2-3,6-7H2,1H3,(H,27,28)(H,30,31);(H,6,7).

What are the key properties of 5-[[6-chloro-5-(2-pyrrolidin-1-ylpyrimidin-1-ium-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate?

5-[[6-chloro-5-(2-pyrrolidin-1-ylpyrimidin-1-ium-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate has a molecular weight of 563.92 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-chloro-5-(2-pyrrolidin-1-ylpyrimidin-1-ium-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 68659484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).