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

C17H12F2N4O3 — CID 67428516

IUPACmethyl 2-carbamoyl-1-[3-(2,4-difluoro-3-pyridinyl)phenyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2cccc(-c3c(F)ccnc3F)c2)c(C(N)=O)n1
InChIInChI=1S/C17H12F2N4O3/c1-26-17(25)12-8-23(16(22-12)15(20)24)10-4-2-3-9(7-10)13-11(18)5-6-21-14(13)19/h2-8H,1H3,(H2,20,24)
InChIKeyWCVTUYHEUNHTLE-UHFFFAOYSA-N
MW358.30 g/mol
LogP2.10
Rot. Bonds4

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

methyl 2-carbamoyl-1-[3-(2,4-difluoro-3-pyridinyl)phenyl]imidazole-4-carboxylate (PubChem CID 67428516) has the molecular formula C17H12F2N4O3 and a molecular weight of 358.30 g/mol. Its IUPAC name is methyl 2-carbamoyl-1-[3-(2,4-difluoro-3-pyridinyl)phenyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-carbamoyl-1-[3-(2,4-difluoro-3-pyridinyl)phenyl]imidazole-4-carboxylate
PubChem CID67428516
Molecular FormulaC17H12F2N4O3
Molecular Weight358.30 g/mol
Exact Mass358.09
IUPAC Namemethyl 2-carbamoyl-1-[3-(2,4-difluoro-3-pyridinyl)phenyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2cccc(-c3c(F)ccnc3F)c2)c(C(N)=O)n1
InChIInChI=1S/C17H12F2N4O3/c1-26-17(25)12-8-23(16(22-12)15(20)24)10-4-2-3-9(7-10)13-11(18)5-6-21-14(13)19/h2-8H,1H3,(H2,20,24)
InChIKeyWCVTUYHEUNHTLE-UHFFFAOYSA-N
XLogP2.10
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 52.10
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-(2,4-difluoro-3-pyridinyl)phenyl]imidazole-4-carboxylate?
The IUPAC name of methyl 2-carbamoyl-1-[3-(2,4-difluoro-3-pyridinyl)phenyl]imidazole-4-carboxylate (CID 67428516) is methyl 2-carbamoyl-1-[3-(2,4-difluoro-3-pyridinyl)phenyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 2-carbamoyl-1-[3-(2,4-difluoro-3-pyridinyl)phenyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 2-carbamoyl-1-[3-(2,4-difluoro-3-pyridinyl)phenyl]imidazole-4-carboxylate is COC(=O)c1cn(-c2cccc(-c3c(F)ccnc3F)c2)c(C(N)=O)n1.
What is the InChIKey of methyl 2-carbamoyl-1-[3-(2,4-difluoro-3-pyridinyl)phenyl]imidazole-4-carboxylate?
The InChIKey is WCVTUYHEUNHTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N4O3/c1-26-17(25)12-8-23(16(22-12)15(20)24)10-4-2-3-9(7-10)13-11(18)5-6-21-14(13)19/h2-8H,1H3,(H2,20,24).
What are the key properties of methyl 2-carbamoyl-1-[3-(2,4-difluoro-3-pyridinyl)phenyl]imidazole-4-carboxylate?
methyl 2-carbamoyl-1-[3-(2,4-difluoro-3-pyridinyl)phenyl]imidazole-4-carboxylate has a molecular weight of 358.30 g/mol, XLogP of 2.10, 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-(2,4-difluoro-3-pyridinyl)phenyl]imidazole-4-carboxylate is sourced from PubChem (CID 67428516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).