ethyl 2-[3-[[3-cyano-6-(4-fluorophenyl)-2-pyridinyl]amino]propyl]-1-methylbenzimidazole-5-carboxylate

C26H24FN5O2 — CID 110194461

IUPACethyl 2-[3-[[3-cyano-6-(4-fluorophenyl)-2-pyridinyl]amino]propyl]-1-methylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(CCCNc1nc(-c3ccc(F)cc3)ccc1C#N)n2C
InChIInChI=1S/C26H24FN5O2/c1-3-34-26(33)18-9-13-23-22(15-18)30-24(32(23)2)5-4-14-29-25-19(16-28)8-12-21(31-25)17-6-10-20(27)11-7-17/h6-13,15H,3-5,14H2,1-2H3,(H,29,31)
InChIKeyKIGIMJFTNOFIQC-UHFFFAOYSA-N
MW457.51 g/mol
LogP4.87
Rot. Bonds8

About ethyl 2-[3-[[3-cyano-6-(4-fluorophenyl)-2-pyridinyl]amino]propyl]-1-methylbenzimidazole-5-carboxylate

ethyl 2-[3-[[3-cyano-6-(4-fluorophenyl)-2-pyridinyl]amino]propyl]-1-methylbenzimidazole-5-carboxylate (PubChem CID 110194461) has the molecular formula C26H24FN5O2 and a molecular weight of 457.51 g/mol. Its IUPAC name is ethyl 2-[3-[[3-cyano-6-(4-fluorophenyl)-2-pyridinyl]amino]propyl]-1-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[[3-cyano-6-(4-fluorophenyl)-2-pyridinyl]amino]propyl]-1-methylbenzimidazole-5-carboxylate
PubChem CID110194461
Molecular FormulaC26H24FN5O2
Molecular Weight457.51 g/mol
Exact Mass457.19
IUPAC Nameethyl 2-[3-[[3-cyano-6-(4-fluorophenyl)-2-pyridinyl]amino]propyl]-1-methylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(CCCNc1nc(-c3ccc(F)cc3)ccc1C#N)n2C
InChIInChI=1S/C26H24FN5O2/c1-3-34-26(33)18-9-13-23-22(15-18)30-24(32(23)2)5-4-14-29-25-19(16-28)8-12-21(31-25)17-6-10-20(27)11-7-17/h6-13,15H,3-5,14H2,1-2H3,(H,29,31)
InChIKeyKIGIMJFTNOFIQC-UHFFFAOYSA-N
XLogP4.87
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-[[3-cyano-6-(4-fluorophenyl)-2-pyridinyl]amino]propyl]-1-methylbenzimidazole-5-carboxylate 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

ethyl 3-methyl-2-propylbenzimidazole-5-carboxylate
CID 18681035
ethyl 2-(5-fluoro-1-methylbenzimidazol-2-yl)acetate
CID 79474236
ethyl 5-fluoro-1-methylbenzimidazole-2-carboxylate
CID 63358168
2-amino-N-[2-(5-fluoro-1-methylbenzimidazol-2-yl)ethyl]propanamide
CID 119882375
4-(5-fluoro-1-methylbenzimidazol-2-yl)butanoic acid
CID 54920192
ethyl 2-(2,2-diphenylethyl)-1-ethylbenzimidazole-5-carboxylate
CID 7996375
6-(3-fluorophenyl)-2-(propylamino)pyridine-3-carbonitrile
CID 62197922
ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate
CID 118041670
2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylamino]-6-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 7749480
ethyl 4-cyano-3-(2-methylpropylamino)benzoate
CID 67405767
2-(ethylamino)-6-(4-ethylphenyl)pyridine-3-carbonitrile
CID 55045466
2-ethyl-N-(4-fluorophenyl)-N,1-dimethylbenzimidazole-5-carboxamide
CID 100776455

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[3-cyano-6-(4-fluorophenyl)-2-pyridinyl]amino]propyl]-1-methylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[3-[[3-cyano-6-(4-fluorophenyl)-2-pyridinyl]amino]propyl]-1-methylbenzimidazole-5-carboxylate (CID 110194461) is ethyl 2-[3-[[3-cyano-6-(4-fluorophenyl)-2-pyridinyl]amino]propyl]-1-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-[[3-cyano-6-(4-fluorophenyl)-2-pyridinyl]amino]propyl]-1-methylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-[[3-cyano-6-(4-fluorophenyl)-2-pyridinyl]amino]propyl]-1-methylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(CCCNc1nc(-c3ccc(F)cc3)ccc1C#N)n2C.
What is the InChIKey of ethyl 2-[3-[[3-cyano-6-(4-fluorophenyl)-2-pyridinyl]amino]propyl]-1-methylbenzimidazole-5-carboxylate?
The InChIKey is KIGIMJFTNOFIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O2/c1-3-34-26(33)18-9-13-23-22(15-18)30-24(32(23)2)5-4-14-29-25-19(16-28)8-12-21(31-25)17-6-10-20(27)11-7-17/h6-13,15H,3-5,14H2,1-2H3,(H,29,31).
What are the key properties of ethyl 2-[3-[[3-cyano-6-(4-fluorophenyl)-2-pyridinyl]amino]propyl]-1-methylbenzimidazole-5-carboxylate?
ethyl 2-[3-[[3-cyano-6-(4-fluorophenyl)-2-pyridinyl]amino]propyl]-1-methylbenzimidazole-5-carboxylate has a molecular weight of 457.51 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[3-cyano-6-(4-fluorophenyl)-2-pyridinyl]amino]propyl]-1-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 110194461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).