methyl 2-carbamoyl-1-[3-(2-fluoro-3-pyridinyl)phenyl]imidazole-4-carboxylate

C17H13FN4O3 — CID 67431412

IUPACmethyl 2-carbamoyl-1-[3-(2-fluoro-3-pyridinyl)phenyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2cccc(-c3cccnc3F)c2)c(C(N)=O)n1
InChIInChI=1S/C17H13FN4O3/c1-25-17(24)13-9-22(16(21-13)15(19)23)11-5-2-4-10(8-11)12-6-3-7-20-14(12)18/h2-9H,1H3,(H2,19,23)
InChIKeyJHPDXAMIRMKCMQ-UHFFFAOYSA-N
MW340.31 g/mol
LogP1.96
Rot. Bonds4

About methyl 2-carbamoyl-1-[3-(2-fluoro-3-pyridinyl)phenyl]imidazole-4-carboxylate

methyl 2-carbamoyl-1-[3-(2-fluoro-3-pyridinyl)phenyl]imidazole-4-carboxylate (PubChem CID 67431412) has the molecular formula C17H13FN4O3 and a molecular weight of 340.31 g/mol. Its IUPAC name is methyl 2-carbamoyl-1-[3-(2-fluoro-3-pyridinyl)phenyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-carbamoyl-1-[3-(2-fluoro-3-pyridinyl)phenyl]imidazole-4-carboxylate
PubChem CID67431412
Molecular FormulaC17H13FN4O3
Molecular Weight340.31 g/mol
Exact Mass340.10
IUPAC Namemethyl 2-carbamoyl-1-[3-(2-fluoro-3-pyridinyl)phenyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2cccc(-c3cccnc3F)c2)c(C(N)=O)n1
InChIInChI=1S/C17H13FN4O3/c1-25-17(24)13-9-22(16(21-13)15(19)23)11-5-2-4-10(8-11)12-6-3-7-20-14(12)18/h2-9H,1H3,(H2,19,23)
InChIKeyJHPDXAMIRMKCMQ-UHFFFAOYSA-N
XLogP1.96
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-carbamoyl-1-[3-(2-fluoro-3-pyridinyl)phenyl]imidazole-4-carboxylate?
The IUPAC name of methyl 2-carbamoyl-1-[3-(2-fluoro-3-pyridinyl)phenyl]imidazole-4-carboxylate (CID 67431412) is methyl 2-carbamoyl-1-[3-(2-fluoro-3-pyridinyl)phenyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 2-carbamoyl-1-[3-(2-fluoro-3-pyridinyl)phenyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 2-carbamoyl-1-[3-(2-fluoro-3-pyridinyl)phenyl]imidazole-4-carboxylate is COC(=O)c1cn(-c2cccc(-c3cccnc3F)c2)c(C(N)=O)n1.
What is the InChIKey of methyl 2-carbamoyl-1-[3-(2-fluoro-3-pyridinyl)phenyl]imidazole-4-carboxylate?
The InChIKey is JHPDXAMIRMKCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O3/c1-25-17(24)13-9-22(16(21-13)15(19)23)11-5-2-4-10(8-11)12-6-3-7-20-14(12)18/h2-9H,1H3,(H2,19,23).
What are the key properties of methyl 2-carbamoyl-1-[3-(2-fluoro-3-pyridinyl)phenyl]imidazole-4-carboxylate?
methyl 2-carbamoyl-1-[3-(2-fluoro-3-pyridinyl)phenyl]imidazole-4-carboxylate has a molecular weight of 340.31 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-carbamoyl-1-[3-(2-fluoro-3-pyridinyl)phenyl]imidazole-4-carboxylate is sourced from PubChem (CID 67431412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).