5-[[2-(1H-benzo[f]benzimidazol-2-yl)-4-pyridinyl]oxy]-N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine

C30H21FN6O — CID 22041137

IUPAC5-[[2-(1H-benzo[f]benzimidazol-2-yl)-4-pyridinyl]oxy]-N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine
SMILESCn1c(Nc2ccc(F)cc2)nc2cc(Oc3ccnc(-c4nc5cc6ccccc6cc5[nH]4)c3)ccc21
InChIInChI=1S/C30H21FN6O/c1-37-28-11-10-22(16-26(28)36-30(37)33-21-8-6-20(31)7-9-21)38-23-12-13-32-27(17-23)29-34-24-14-18-4-2-3-5-19(18)15-25(24)35-29/h2-17H,1H3,(H,33,36)(H,34,35)
InChIKeyQWKUOZMJBLFGSC-UHFFFAOYSA-N
MW500.54 g/mol
LogP7.34
Rot. Bonds5

About 5-[[2-(1H-benzo[f]benzimidazol-2-yl)-4-pyridinyl]oxy]-N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine

5-[[2-(1H-benzo[f]benzimidazol-2-yl)-4-pyridinyl]oxy]-N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine (PubChem CID 22041137) has the molecular formula C30H21FN6O and a molecular weight of 500.54 g/mol. Its IUPAC name is 5-[[2-(1H-benzo[f]benzimidazol-2-yl)-4-pyridinyl]oxy]-N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine.

Molecular Properties

Compound Name5-[[2-(1H-benzo[f]benzimidazol-2-yl)-4-pyridinyl]oxy]-N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine
PubChem CID22041137
Molecular FormulaC30H21FN6O
Molecular Weight500.54 g/mol
Exact Mass500.18
IUPAC Name5-[[2-(1H-benzo[f]benzimidazol-2-yl)-4-pyridinyl]oxy]-N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine
SMILESCn1c(Nc2ccc(F)cc2)nc2cc(Oc3ccnc(-c4nc5cc6ccccc6cc5[nH]4)c3)ccc21
InChIInChI=1S/C30H21FN6O/c1-37-28-11-10-22(16-26(28)36-30(37)33-21-8-6-20(31)7-9-21)38-23-12-13-32-27(17-23)29-34-24-14-18-4-2-3-5-19(18)15-25(24)35-29/h2-17H,1H3,(H,33,36)(H,34,35)
InChIKeyQWKUOZMJBLFGSC-UHFFFAOYSA-N
XLogP7.34
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.54
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1H-benzo[f]benzimidazol-2-yl)-4-pyridinyl]oxy]-N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine?
The IUPAC name of 5-[[2-(1H-benzo[f]benzimidazol-2-yl)-4-pyridinyl]oxy]-N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine (CID 22041137) is 5-[[2-(1H-benzo[f]benzimidazol-2-yl)-4-pyridinyl]oxy]-N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine.
What is the SMILES notation for 5-[[2-(1H-benzo[f]benzimidazol-2-yl)-4-pyridinyl]oxy]-N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine?
The canonical SMILES for 5-[[2-(1H-benzo[f]benzimidazol-2-yl)-4-pyridinyl]oxy]-N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine is Cn1c(Nc2ccc(F)cc2)nc2cc(Oc3ccnc(-c4nc5cc6ccccc6cc5[nH]4)c3)ccc21.
What is the InChIKey of 5-[[2-(1H-benzo[f]benzimidazol-2-yl)-4-pyridinyl]oxy]-N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine?
The InChIKey is QWKUOZMJBLFGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21FN6O/c1-37-28-11-10-22(16-26(28)36-30(37)33-21-8-6-20(31)7-9-21)38-23-12-13-32-27(17-23)29-34-24-14-18-4-2-3-5-19(18)15-25(24)35-29/h2-17H,1H3,(H,33,36)(H,34,35).
What are the key properties of 5-[[2-(1H-benzo[f]benzimidazol-2-yl)-4-pyridinyl]oxy]-N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine?
5-[[2-(1H-benzo[f]benzimidazol-2-yl)-4-pyridinyl]oxy]-N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine has a molecular weight of 500.54 g/mol, XLogP of 7.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1H-benzo[f]benzimidazol-2-yl)-4-pyridinyl]oxy]-N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine is sourced from PubChem (CID 22041137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).