methyl 2-(3-fluoroanilino)-1-(2-hydroxy-2-pyridin-2-ylethyl)benzimidazole-5-carboxylate

C22H19FN4O3 — CID 44532660

IUPACmethyl 2-(3-fluoroanilino)-1-(2-hydroxy-2-pyridin-2-ylethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Nc1cccc(F)c1)n2CC(O)c1ccccn1
InChIInChI=1S/C22H19FN4O3/c1-30-21(29)14-8-9-19-18(11-14)26-22(25-16-6-4-5-15(23)12-16)27(19)13-20(28)17-7-2-3-10-24-17/h2-12,20,28H,13H2,1H3,(H,25,26)
InChIKeyWADVBQWFIHCBNU-UHFFFAOYSA-N
MW406.42 g/mol
LogP3.83
Rot. Bonds6

About methyl 2-(3-fluoroanilino)-1-(2-hydroxy-2-pyridin-2-ylethyl)benzimidazole-5-carboxylate

methyl 2-(3-fluoroanilino)-1-(2-hydroxy-2-pyridin-2-ylethyl)benzimidazole-5-carboxylate (PubChem CID 44532660) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is methyl 2-(3-fluoroanilino)-1-(2-hydroxy-2-pyridin-2-ylethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-fluoroanilino)-1-(2-hydroxy-2-pyridin-2-ylethyl)benzimidazole-5-carboxylate
PubChem CID44532660
Molecular FormulaC22H19FN4O3
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC Namemethyl 2-(3-fluoroanilino)-1-(2-hydroxy-2-pyridin-2-ylethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Nc1cccc(F)c1)n2CC(O)c1ccccn1
InChIInChI=1S/C22H19FN4O3/c1-30-21(29)14-8-9-19-18(11-14)26-22(25-16-6-4-5-15(23)12-16)27(19)13-20(28)17-7-2-3-10-24-17/h2-12,20,28H,13H2,1H3,(H,25,26)
InChIKeyWADVBQWFIHCBNU-UHFFFAOYSA-N
XLogP3.83
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Brd4770
CID 72193870
ethyl 2-[4-(1-piperidyl)phenyl]-1H-benzimidazole-5-carboxylate
CID 126720627
Methyl 1-phenyl-1H-benzo[d]imidazole-5-carboxylate
CID 5328469
methyl 4-(6-(diisopentylcarbamoyl)-1-(3-(piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2-ylamino)benzoate
CID 44432941
Methyl 4-(7-fluoro-6-pyridin-4-ylbenzimidazol-1-yl)benzoate
CID 146316027
4-[Ethyl-[4-(3-methylbenzimidazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoic acid
CID 146627023
1-Phenyl-1H-benzoimidazole-5-carboxylic acid
CID 5328468
Ethyl 1-ethyl-2-pyridin-2-ylbenzimidazole-5-carboxylate
CID 4782702
1-benzyl-1H-1,3-benzodiazole-5-carboxylic acid
CID 29559943
Dabigatran metabolite M324
CID 69624070
1-Phenyl-1H-benzo[d]imidazole-6-carboxylic acid
CID 5328477
Methyl 1-phenylbenzoimidazole-6-carboxylate
CID 5328478

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-fluoroanilino)-1-(2-hydroxy-2-pyridin-2-ylethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-(3-fluoroanilino)-1-(2-hydroxy-2-pyridin-2-ylethyl)benzimidazole-5-carboxylate (CID 44532660) is methyl 2-(3-fluoroanilino)-1-(2-hydroxy-2-pyridin-2-ylethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(3-fluoroanilino)-1-(2-hydroxy-2-pyridin-2-ylethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-(3-fluoroanilino)-1-(2-hydroxy-2-pyridin-2-ylethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(Nc1cccc(F)c1)n2CC(O)c1ccccn1.
What is the InChIKey of methyl 2-(3-fluoroanilino)-1-(2-hydroxy-2-pyridin-2-ylethyl)benzimidazole-5-carboxylate?
The InChIKey is WADVBQWFIHCBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3/c1-30-21(29)14-8-9-19-18(11-14)26-22(25-16-6-4-5-15(23)12-16)27(19)13-20(28)17-7-2-3-10-24-17/h2-12,20,28H,13H2,1H3,(H,25,26).
What are the key properties of methyl 2-(3-fluoroanilino)-1-(2-hydroxy-2-pyridin-2-ylethyl)benzimidazole-5-carboxylate?
methyl 2-(3-fluoroanilino)-1-(2-hydroxy-2-pyridin-2-ylethyl)benzimidazole-5-carboxylate has a molecular weight of 406.42 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-fluoroanilino)-1-(2-hydroxy-2-pyridin-2-ylethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 44532660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).