3-tert-butyl-4-[2-(4-ethylanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxylic acid

C26H28N4O3 — CID 22040894

IUPAC3-tert-butyl-4-[2-(4-ethylanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxylic acid
SMILESCCc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)O)c4C(C)(C)C)ccc3n2C)cc1
InChIInChI=1S/C26H28N4O3/c1-6-16-7-9-17(10-8-16)28-25-29-19-15-18(11-12-20(19)30(25)5)33-21-13-14-27-23(24(31)32)22(21)26(2,3)4/h7-15H,6H2,1-5H3,(H,28,29)(H,31,32)
InChIKeyLCFFMTSBFARKQR-UHFFFAOYSA-N
MW444.54 g/mol
LogP6.06
Rot. Bonds6

About 3-tert-butyl-4-[2-(4-ethylanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxylic acid

3-tert-butyl-4-[2-(4-ethylanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxylic acid (PubChem CID 22040894) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-tert-butyl-4-[2-(4-ethylanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-4-[2-(4-ethylanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxylic acid
PubChem CID22040894
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name3-tert-butyl-4-[2-(4-ethylanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxylic acid
SMILESCCc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)O)c4C(C)(C)C)ccc3n2C)cc1
InChIInChI=1S/C26H28N4O3/c1-6-16-7-9-17(10-8-16)28-25-29-19-15-18(11-12-20(19)30(25)5)33-21-13-14-27-23(24(31)32)22(21)26(2,3)4/h7-15H,6H2,1-5H3,(H,28,29)(H,31,32)
InChIKeyLCFFMTSBFARKQR-UHFFFAOYSA-N
XLogP6.06
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[2-(4-ethylanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxylic acid?
The IUPAC name of 3-tert-butyl-4-[2-(4-ethylanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxylic acid (CID 22040894) is 3-tert-butyl-4-[2-(4-ethylanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-4-[2-(4-ethylanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxylic acid?
The canonical SMILES for 3-tert-butyl-4-[2-(4-ethylanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxylic acid is CCc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)O)c4C(C)(C)C)ccc3n2C)cc1.
What is the InChIKey of 3-tert-butyl-4-[2-(4-ethylanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxylic acid?
The InChIKey is LCFFMTSBFARKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-6-16-7-9-17(10-8-16)28-25-29-19-15-18(11-12-20(19)30(25)5)33-21-13-14-27-23(24(31)32)22(21)26(2,3)4/h7-15H,6H2,1-5H3,(H,28,29)(H,31,32).
What are the key properties of 3-tert-butyl-4-[2-(4-ethylanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxylic acid?
3-tert-butyl-4-[2-(4-ethylanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxylic acid has a molecular weight of 444.54 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[2-(4-ethylanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxylic acid is sourced from PubChem (CID 22040894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).