8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,5-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine

C32H30F2N3O+ — CID 153464474

IUPAC8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,5-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc(F)c2c(oc3nc(F)ccc32)c1-c1n(-c2c(C(C)C)cccc2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C32H30F2N3O/c1-17(2)20-10-9-11-21(18(3)4)29(20)37-25-13-8-7-12-24(25)36(6)32(37)27-19(5)16-23(33)28-22-14-15-26(34)35-31(22)38-30(27)28/h7-18H,1-6H3/q+1
InChIKeyXASUMGWHOBBUHB-UHFFFAOYSA-N
MW510.61 g/mol
LogP8.25
Rot. Bonds4

About 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,5-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine

8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,5-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464474) has the molecular formula C32H30F2N3O+ and a molecular weight of 510.61 g/mol. Its IUPAC name is 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,5-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,5-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
PubChem CID153464474
Molecular FormulaC32H30F2N3O+
Molecular Weight510.61 g/mol
Exact Mass510.24
IUPAC Name8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,5-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc(F)c2c(oc3nc(F)ccc32)c1-c1n(-c2c(C(C)C)cccc2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C32H30F2N3O/c1-17(2)20-10-9-11-21(18(3)4)29(20)37-25-13-8-7-12-24(25)36(6)32(37)27-19(5)16-23(33)28-22-14-15-26(34)35-31(22)38-30(27)28/h7-18H,1-6H3/q+1
InChIKeyXASUMGWHOBBUHB-UHFFFAOYSA-N
XLogP8.25
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.61
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,5-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-Fluorophenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
CID 71726550
1-Naphthalen-2-yl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
CID 71726676
Bisbenzimidazo(2,1-b:1',2'-j)benzo(lmn)(3,8)phenanthroline-6,9-dione, ethoxy-
CID 3085937
1-[(2-Phenyl-1-benzofuran-3-yl)methyl]benzimidazole
CID 71725441
6-Fluoro-1-[1-(3-methoxy-2-methylbenzoyl)piperidin-4-YL]-2-phenyl-1H-1,3-benzodiazole
CID 46091576
2-[5-[(2-Ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-(trifluoromethyl)-1-benzofuran-2-yl]aniline
CID 19022768
Tert-butyl 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]-6-fluorobenzoate
CID 19022789
Methyl 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]-6-fluorobenzoate
CID 19022812
[2-Methoxy-4,6-bis(trifluoromethyl)phenyl]-[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]piperidin-1-yl]methanone
CID 59046963
[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579649
[(3R)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579650
2-[4-(1-Benzofuran-5-yl)phenyl]-1-{[(3S)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl}-5-fluoro-1H-benzimidazole
CID 66579701

Frequently Asked Questions

What is the IUPAC name of 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,5-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,5-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine (CID 153464474) is 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,5-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,5-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,5-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine is Cc1cc(F)c2c(oc3nc(F)ccc32)c1-c1n(-c2c(C(C)C)cccc2C(C)C)c2ccccc2[n+]1C.
What is the InChIKey of 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,5-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is XASUMGWHOBBUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N3O/c1-17(2)20-10-9-11-21(18(3)4)29(20)37-25-13-8-7-12-24(25)36(6)32(37)27-19(5)16-23(33)28-22-14-15-26(34)35-31(22)38-30(27)28/h7-18H,1-6H3/q+1.
What are the key properties of 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,5-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?
8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,5-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 510.61 g/mol, XLogP of 8.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,5-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).