2-[[6-fluoro-4-(4-imidazol-1-ylphenoxy)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide

C25H19FN8O — CID 57042543

IUPAC2-[[6-fluoro-4-(4-imidazol-1-ylphenoxy)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4c(Oc5ccc(-n6ccnc6)cc5)cc(F)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C25H19FN8O/c26-15-10-20-24(21(11-15)35-17-4-2-16(3-5-17)34-8-7-29-13-34)33-23(32-20)12-22-30-18-6-1-14(25(27)28)9-19(18)31-22/h1-11,13H,12H2,(H3,27,28)(H,30,31)(H,32,33)
InChIKeyOOAAQFGOJZQIFQ-UHFFFAOYSA-N
MW466.48 g/mol
LogP4.43
Rot. Bonds6

About 2-[[6-fluoro-4-(4-imidazol-1-ylphenoxy)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide

2-[[6-fluoro-4-(4-imidazol-1-ylphenoxy)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide (PubChem CID 57042543) has the molecular formula C25H19FN8O and a molecular weight of 466.48 g/mol. Its IUPAC name is 2-[[6-fluoro-4-(4-imidazol-1-ylphenoxy)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[[6-fluoro-4-(4-imidazol-1-ylphenoxy)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
PubChem CID57042543
Molecular FormulaC25H19FN8O
Molecular Weight466.48 g/mol
Exact Mass466.17
IUPAC Name2-[[6-fluoro-4-(4-imidazol-1-ylphenoxy)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4c(Oc5ccc(-n6ccnc6)cc5)cc(F)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C25H19FN8O/c26-15-10-20-24(21(11-15)35-17-4-2-16(3-5-17)34-8-7-29-13-34)33-23(32-20)12-22-30-18-6-1-14(25(27)28)9-19(18)31-22/h1-11,13H,12H2,(H3,27,28)(H,30,31)(H,32,33)
InChIKeyOOAAQFGOJZQIFQ-UHFFFAOYSA-N
XLogP4.43
TPSA134.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 54.43
H-Bond Donors ≤ 54
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 2-[[6-fluoro-4-(4-imidazol-1-ylphenoxy)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[[6-fluoro-4-(4-imidazol-1-ylphenoxy)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide (CID 57042543) is 2-[[6-fluoro-4-(4-imidazol-1-ylphenoxy)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[[6-fluoro-4-(4-imidazol-1-ylphenoxy)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[[6-fluoro-4-(4-imidazol-1-ylphenoxy)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(Cc3nc4c(Oc5ccc(-n6ccnc6)cc5)cc(F)cc4[nH]3)[nH]c2c1.
What is the InChIKey of 2-[[6-fluoro-4-(4-imidazol-1-ylphenoxy)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is OOAAQFGOJZQIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN8O/c26-15-10-20-24(21(11-15)35-17-4-2-16(3-5-17)34-8-7-29-13-34)33-23(32-20)12-22-30-18-6-1-14(25(27)28)9-19(18)31-22/h1-11,13H,12H2,(H3,27,28)(H,30,31)(H,32,33).
What are the key properties of 2-[[6-fluoro-4-(4-imidazol-1-ylphenoxy)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?
2-[[6-fluoro-4-(4-imidazol-1-ylphenoxy)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 466.48 g/mol, XLogP of 4.43, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-fluoro-4-(4-imidazol-1-ylphenoxy)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 57042543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).