3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxy-N-(pyridin-4-ylmethyl)benzamide

C27H21FN6O3 — CID 135475328

IUPAC3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxy-N-(pyridin-4-ylmethyl)benzamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(=O)NCc4ccncc4)cc(-c4cc(F)ccc4O)c3O)[nH]c2c1
InChIInChI=1S/C27H21FN6O3/c28-17-2-4-23(35)18(12-17)19-9-16(27(37)32-13-14-5-7-31-8-6-14)10-20(24(19)36)26-33-21-3-1-15(25(29)30)11-22(21)34-26/h1-12,35-36H,13H2,(H3,29,30)(H,32,37)(H,33,34)
InChIKeyCOWWIJNUBRMESK-UHFFFAOYSA-N
MW496.50 g/mol
LogP4.06
Rot. Bonds6

About 3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxy-N-(pyridin-4-ylmethyl)benzamide

3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxy-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 135475328) has the molecular formula C27H21FN6O3 and a molecular weight of 496.50 g/mol. Its IUPAC name is 3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxy-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxy-N-(pyridin-4-ylmethyl)benzamide
PubChem CID135475328
Molecular FormulaC27H21FN6O3
Molecular Weight496.50 g/mol
Exact Mass496.17
IUPAC Name3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxy-N-(pyridin-4-ylmethyl)benzamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(=O)NCc4ccncc4)cc(-c4cc(F)ccc4O)c3O)[nH]c2c1
InChIInChI=1S/C27H21FN6O3/c28-17-2-4-23(35)18(12-17)19-9-16(27(37)32-13-14-5-7-31-8-6-14)10-20(24(19)36)26-33-21-3-1-15(25(29)30)11-22(21)34-26/h1-12,35-36H,13H2,(H3,29,30)(H,32,37)(H,33,34)
InChIKeyCOWWIJNUBRMESK-UHFFFAOYSA-N
XLogP4.06
TPSA161.00 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.50
LogP ≤ 54.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxy-N-(pyridin-4-ylmethyl)benzamide?
The IUPAC name of 3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxy-N-(pyridin-4-ylmethyl)benzamide (CID 135475328) is 3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxy-N-(pyridin-4-ylmethyl)benzamide.
What is the SMILES notation for 3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxy-N-(pyridin-4-ylmethyl)benzamide?
The canonical SMILES for 3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxy-N-(pyridin-4-ylmethyl)benzamide is [H]/N=C(\N)c1ccc2nc(-c3cc(C(=O)NCc4ccncc4)cc(-c4cc(F)ccc4O)c3O)[nH]c2c1.
What is the InChIKey of 3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxy-N-(pyridin-4-ylmethyl)benzamide?
The InChIKey is COWWIJNUBRMESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN6O3/c28-17-2-4-23(35)18(12-17)19-9-16(27(37)32-13-14-5-7-31-8-6-14)10-20(24(19)36)26-33-21-3-1-15(25(29)30)11-22(21)34-26/h1-12,35-36H,13H2,(H3,29,30)(H,32,37)(H,33,34).
What are the key properties of 3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxy-N-(pyridin-4-ylmethyl)benzamide?
3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxy-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 496.50 g/mol, XLogP of 4.06, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxy-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 135475328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).