5-[[6-fluoro-5-(5-pyrrolidin-1-ylpyrazin-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

C23H20FN5O3 — CID 59267832

IUPAC5-[[6-fluoro-5-(5-pyrrolidin-1-ylpyrazin-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4cnc(N5CCCC5)cn4)c(F)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C23H20FN5O3/c1-13-4-5-14(8-15(13)22(30)31)32-23-27-18-9-16(17(24)10-19(18)28-23)20-11-26-21(12-25-20)29-6-2-3-7-29/h4-5,8-12H,2-3,6-7H2,1H3,(H,27,28)(H,30,31)
InChIKeyDYQOGGJHVBYOQL-UHFFFAOYSA-N
MW433.44 g/mol
LogP4.56
Rot. Bonds5

About 5-[[6-fluoro-5-(5-pyrrolidin-1-ylpyrazin-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

5-[[6-fluoro-5-(5-pyrrolidin-1-ylpyrazin-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 59267832) has the molecular formula C23H20FN5O3 and a molecular weight of 433.44 g/mol. Its IUPAC name is 5-[[6-fluoro-5-(5-pyrrolidin-1-ylpyrazin-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[6-fluoro-5-(5-pyrrolidin-1-ylpyrazin-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
PubChem CID59267832
Molecular FormulaC23H20FN5O3
Molecular Weight433.44 g/mol
Exact Mass433.16
IUPAC Name5-[[6-fluoro-5-(5-pyrrolidin-1-ylpyrazin-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4cnc(N5CCCC5)cn4)c(F)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C23H20FN5O3/c1-13-4-5-14(8-15(13)22(30)31)32-23-27-18-9-16(17(24)10-19(18)28-23)20-11-26-21(12-25-20)29-6-2-3-7-29/h4-5,8-12H,2-3,6-7H2,1H3,(H,27,28)(H,30,31)
InChIKeyDYQOGGJHVBYOQL-UHFFFAOYSA-N
XLogP4.56
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-fluoro-5-(5-pyrrolidin-1-ylpyrazin-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[6-fluoro-5-(5-pyrrolidin-1-ylpyrazin-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 59267832) is 5-[[6-fluoro-5-(5-pyrrolidin-1-ylpyrazin-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[6-fluoro-5-(5-pyrrolidin-1-ylpyrazin-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[6-fluoro-5-(5-pyrrolidin-1-ylpyrazin-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3cc(-c4cnc(N5CCCC5)cn4)c(F)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 5-[[6-fluoro-5-(5-pyrrolidin-1-ylpyrazin-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is DYQOGGJHVBYOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O3/c1-13-4-5-14(8-15(13)22(30)31)32-23-27-18-9-16(17(24)10-19(18)28-23)20-11-26-21(12-25-20)29-6-2-3-7-29/h4-5,8-12H,2-3,6-7H2,1H3,(H,27,28)(H,30,31).
What are the key properties of 5-[[6-fluoro-5-(5-pyrrolidin-1-ylpyrazin-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
5-[[6-fluoro-5-(5-pyrrolidin-1-ylpyrazin-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 433.44 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-fluoro-5-(5-pyrrolidin-1-ylpyrazin-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 59267832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).