1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylic acid

C23H19N5O4 — CID 68608455

IUPAC1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(c1ccc(Oc2nccnc2N2CCC(C(=O)O)C2)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H19N5O4/c29-19(20-26-17-3-1-2-4-18(17)27-20)14-5-7-16(8-6-14)32-22-21(24-10-11-25-22)28-12-9-15(13-28)23(30)31/h1-8,10-11,15H,9,12-13H2,(H,26,27)(H,30,31)
InChIKeyZVNDKQTZCDXQJS-UHFFFAOYSA-N
MW429.44 g/mol
LogP3.29
Rot. Bonds6

About 1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylic acid

1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 68608455) has the molecular formula C23H19N5O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is 1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID68608455
Molecular FormulaC23H19N5O4
Molecular Weight429.44 g/mol
Exact Mass429.14
IUPAC Name1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(c1ccc(Oc2nccnc2N2CCC(C(=O)O)C2)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H19N5O4/c29-19(20-26-17-3-1-2-4-18(17)27-20)14-5-7-16(8-6-14)32-22-21(24-10-11-25-22)28-12-9-15(13-28)23(30)31/h1-8,10-11,15H,9,12-13H2,(H,26,27)(H,30,31)
InChIKeyZVNDKQTZCDXQJS-UHFFFAOYSA-N
XLogP3.29
TPSA121.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylic acid (CID 68608455) is 1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylic acid is O=C(c1ccc(Oc2nccnc2N2CCC(C(=O)O)C2)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of 1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZVNDKQTZCDXQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4/c29-19(20-26-17-3-1-2-4-18(17)27-20)14-5-7-16(8-6-14)32-22-21(24-10-11-25-22)28-12-9-15(13-28)23(30)31/h1-8,10-11,15H,9,12-13H2,(H,26,27)(H,30,31).
What are the key properties of 1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylic acid?
1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 429.44 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 68608455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).