3-ethyl-2-[[2-(6-fluoro-2-pyridinyl)-1,2-dihydroimidazol-3-yl]methyl]benzimidazole-5-carbaldehyde

C19H18FN5O — CID 142149625

IUPAC3-ethyl-2-[[2-(6-fluoro-2-pyridinyl)-1,2-dihydroimidazol-3-yl]methyl]benzimidazole-5-carbaldehyde
SMILESCCn1c(CN2C=CNC2c2cccc(F)n2)nc2ccc(C=O)cc21
InChIInChI=1S/C19H18FN5O/c1-2-25-16-10-13(12-26)6-7-14(16)23-18(25)11-24-9-8-21-19(24)15-4-3-5-17(20)22-15/h3-10,12,19,21H,2,11H2,1H3
InChIKeyXPNBKKBYSXLEIB-UHFFFAOYSA-N
MW351.39 g/mol
LogP2.98
Rot. Bonds5

About 3-ethyl-2-[[2-(6-fluoro-2-pyridinyl)-1,2-dihydroimidazol-3-yl]methyl]benzimidazole-5-carbaldehyde

3-ethyl-2-[[2-(6-fluoro-2-pyridinyl)-1,2-dihydroimidazol-3-yl]methyl]benzimidazole-5-carbaldehyde (PubChem CID 142149625) has the molecular formula C19H18FN5O and a molecular weight of 351.39 g/mol. Its IUPAC name is 3-ethyl-2-[[2-(6-fluoro-2-pyridinyl)-1,2-dihydroimidazol-3-yl]methyl]benzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name3-ethyl-2-[[2-(6-fluoro-2-pyridinyl)-1,2-dihydroimidazol-3-yl]methyl]benzimidazole-5-carbaldehyde
PubChem CID142149625
Molecular FormulaC19H18FN5O
Molecular Weight351.39 g/mol
Exact Mass351.15
IUPAC Name3-ethyl-2-[[2-(6-fluoro-2-pyridinyl)-1,2-dihydroimidazol-3-yl]methyl]benzimidazole-5-carbaldehyde
SMILESCCn1c(CN2C=CNC2c2cccc(F)n2)nc2ccc(C=O)cc21
InChIInChI=1S/C19H18FN5O/c1-2-25-16-10-13(12-26)6-7-14(16)23-18(25)11-24-9-8-21-19(24)15-4-3-5-17(20)22-15/h3-10,12,19,21H,2,11H2,1H3
InChIKeyXPNBKKBYSXLEIB-UHFFFAOYSA-N
XLogP2.98
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(6-fluoro-2-pyridinyl)-1,2-dihydroimidazol-3-yl]methyl]-1,6-dimethylimidazo[4,5-c]pyridine
CID 142149658
2-[[(4-chlorophenyl)sulfanylamino]methyl]-3-ethylbenzimidazole-5-carbaldehyde;N,N-dimethylmethanamine
CID 143667857
3-[(1-ethylbenzimidazol-2-yl)methyl]-4-methylbenzaldehyde
CID 105408180
6-chloro-2-[(4-chlorophenyl)methyl]-1-ethylbenzimidazole
CID 46310462
3-(6-chloro-1-ethylbenzimidazol-2-yl)propanoic acid
CID 54772684
1-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]cyclobutan-1-amine
CID 115472770
1-(6-chloro-1-ethylbenzimidazol-2-yl)-N-methylmethanamine
CID 46310511
N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-3-fluoro-N-(2-methylpropyl)benzamide
CID 18733828
2-amino-3-(2-hydroxy-2-methylpropyl)benzimidazole-5-carbaldehyde
CID 139447620
1-ethyl-2-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-6-(trifluoromethyl)benzimidazole
CID 22379935
ethyl 2-(1-ethyl-6-fluorobenzimidazol-2-yl)acetate
CID 79474955
2-[1-(azetidin-3-yl)ethyl]-6-chloro-1-ethylbenzimidazole
CID 116682163

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[[2-(6-fluoro-2-pyridinyl)-1,2-dihydroimidazol-3-yl]methyl]benzimidazole-5-carbaldehyde?
The IUPAC name of 3-ethyl-2-[[2-(6-fluoro-2-pyridinyl)-1,2-dihydroimidazol-3-yl]methyl]benzimidazole-5-carbaldehyde (CID 142149625) is 3-ethyl-2-[[2-(6-fluoro-2-pyridinyl)-1,2-dihydroimidazol-3-yl]methyl]benzimidazole-5-carbaldehyde.
What is the SMILES notation for 3-ethyl-2-[[2-(6-fluoro-2-pyridinyl)-1,2-dihydroimidazol-3-yl]methyl]benzimidazole-5-carbaldehyde?
The canonical SMILES for 3-ethyl-2-[[2-(6-fluoro-2-pyridinyl)-1,2-dihydroimidazol-3-yl]methyl]benzimidazole-5-carbaldehyde is CCn1c(CN2C=CNC2c2cccc(F)n2)nc2ccc(C=O)cc21.
What is the InChIKey of 3-ethyl-2-[[2-(6-fluoro-2-pyridinyl)-1,2-dihydroimidazol-3-yl]methyl]benzimidazole-5-carbaldehyde?
The InChIKey is XPNBKKBYSXLEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O/c1-2-25-16-10-13(12-26)6-7-14(16)23-18(25)11-24-9-8-21-19(24)15-4-3-5-17(20)22-15/h3-10,12,19,21H,2,11H2,1H3.
What are the key properties of 3-ethyl-2-[[2-(6-fluoro-2-pyridinyl)-1,2-dihydroimidazol-3-yl]methyl]benzimidazole-5-carbaldehyde?
3-ethyl-2-[[2-(6-fluoro-2-pyridinyl)-1,2-dihydroimidazol-3-yl]methyl]benzimidazole-5-carbaldehyde has a molecular weight of 351.39 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[[2-(6-fluoro-2-pyridinyl)-1,2-dihydroimidazol-3-yl]methyl]benzimidazole-5-carbaldehyde is sourced from PubChem (CID 142149625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).