methyl 3-cyclopropyl-2-(5-fluoro-3-pyridinyl)benzimidazole-4-carboxylate

C17H14FN3O2 — CID 121458681

IUPACmethyl 3-cyclopropyl-2-(5-fluoro-3-pyridinyl)benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2nc(-c3cncc(F)c3)n(C3CC3)c12
InChIInChI=1S/C17H14FN3O2/c1-23-17(22)13-3-2-4-14-15(13)21(12-5-6-12)16(20-14)10-7-11(18)9-19-8-10/h2-4,7-9,12H,5-6H2,1H3
InChIKeyQHKQYZIJKXHRNI-UHFFFAOYSA-N
MW311.32 g/mol
LogP3.36
Rot. Bonds3

About methyl 3-cyclopropyl-2-(5-fluoro-3-pyridinyl)benzimidazole-4-carboxylate

methyl 3-cyclopropyl-2-(5-fluoro-3-pyridinyl)benzimidazole-4-carboxylate (PubChem CID 121458681) has the molecular formula C17H14FN3O2 and a molecular weight of 311.32 g/mol. Its IUPAC name is methyl 3-cyclopropyl-2-(5-fluoro-3-pyridinyl)benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-2-(5-fluoro-3-pyridinyl)benzimidazole-4-carboxylate
PubChem CID121458681
Molecular FormulaC17H14FN3O2
Molecular Weight311.32 g/mol
Exact Mass311.11
IUPAC Namemethyl 3-cyclopropyl-2-(5-fluoro-3-pyridinyl)benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2nc(-c3cncc(F)c3)n(C3CC3)c12
InChIInChI=1S/C17H14FN3O2/c1-23-17(22)13-3-2-4-14-15(13)21(12-5-6-12)16(20-14)10-7-11(18)9-19-8-10/h2-4,7-9,12H,5-6H2,1H3
InChIKeyQHKQYZIJKXHRNI-UHFFFAOYSA-N
XLogP3.36
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-2-(5-fluoro-3-pyridinyl)benzimidazole-4-carboxylate?
The IUPAC name of methyl 3-cyclopropyl-2-(5-fluoro-3-pyridinyl)benzimidazole-4-carboxylate (CID 121458681) is methyl 3-cyclopropyl-2-(5-fluoro-3-pyridinyl)benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 3-cyclopropyl-2-(5-fluoro-3-pyridinyl)benzimidazole-4-carboxylate?
The canonical SMILES for methyl 3-cyclopropyl-2-(5-fluoro-3-pyridinyl)benzimidazole-4-carboxylate is COC(=O)c1cccc2nc(-c3cncc(F)c3)n(C3CC3)c12.
What is the InChIKey of methyl 3-cyclopropyl-2-(5-fluoro-3-pyridinyl)benzimidazole-4-carboxylate?
The InChIKey is QHKQYZIJKXHRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2/c1-23-17(22)13-3-2-4-14-15(13)21(12-5-6-12)16(20-14)10-7-11(18)9-19-8-10/h2-4,7-9,12H,5-6H2,1H3.
What are the key properties of methyl 3-cyclopropyl-2-(5-fluoro-3-pyridinyl)benzimidazole-4-carboxylate?
methyl 3-cyclopropyl-2-(5-fluoro-3-pyridinyl)benzimidazole-4-carboxylate has a molecular weight of 311.32 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropyl-2-(5-fluoro-3-pyridinyl)benzimidazole-4-carboxylate is sourced from PubChem (CID 121458681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).