methyl 4-(4-cyclopropylimidazol-1-yl)-5-(difluoromethyl)pyridine-2-carboxylate

C14H13F2N3O2 — CID 135376059

IUPACmethyl 4-(4-cyclopropylimidazol-1-yl)-5-(difluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-n2cnc(C3CC3)c2)c(C(F)F)cn1
InChIInChI=1S/C14H13F2N3O2/c1-21-14(20)10-4-12(9(5-17-10)13(15)16)19-6-11(18-7-19)8-2-3-8/h4-8,13H,2-3H2,1H3
InChIKeyBMIUESIVVQLOHG-UHFFFAOYSA-N
MW293.27 g/mol
LogP2.87
Rot. Bonds4

About methyl 4-(4-cyclopropylimidazol-1-yl)-5-(difluoromethyl)pyridine-2-carboxylate

methyl 4-(4-cyclopropylimidazol-1-yl)-5-(difluoromethyl)pyridine-2-carboxylate (PubChem CID 135376059) has the molecular formula C14H13F2N3O2 and a molecular weight of 293.27 g/mol. Its IUPAC name is methyl 4-(4-cyclopropylimidazol-1-yl)-5-(difluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-cyclopropylimidazol-1-yl)-5-(difluoromethyl)pyridine-2-carboxylate
PubChem CID135376059
Molecular FormulaC14H13F2N3O2
Molecular Weight293.27 g/mol
Exact Mass293.10
IUPAC Namemethyl 4-(4-cyclopropylimidazol-1-yl)-5-(difluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-n2cnc(C3CC3)c2)c(C(F)F)cn1
InChIInChI=1S/C14H13F2N3O2/c1-21-14(20)10-4-12(9(5-17-10)13(15)16)19-6-11(18-7-19)8-2-3-8/h4-8,13H,2-3H2,1H3
InChIKeyBMIUESIVVQLOHG-UHFFFAOYSA-N
XLogP2.87
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-cyclopropylimidazol-1-yl)-5-(difluoromethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 4-(4-cyclopropylimidazol-1-yl)-5-(difluoromethyl)pyridine-2-carboxylate (CID 135376059) is methyl 4-(4-cyclopropylimidazol-1-yl)-5-(difluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-(4-cyclopropylimidazol-1-yl)-5-(difluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 4-(4-cyclopropylimidazol-1-yl)-5-(difluoromethyl)pyridine-2-carboxylate is COC(=O)c1cc(-n2cnc(C3CC3)c2)c(C(F)F)cn1.
What is the InChIKey of methyl 4-(4-cyclopropylimidazol-1-yl)-5-(difluoromethyl)pyridine-2-carboxylate?
The InChIKey is BMIUESIVVQLOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O2/c1-21-14(20)10-4-12(9(5-17-10)13(15)16)19-6-11(18-7-19)8-2-3-8/h4-8,13H,2-3H2,1H3.
What are the key properties of methyl 4-(4-cyclopropylimidazol-1-yl)-5-(difluoromethyl)pyridine-2-carboxylate?
methyl 4-(4-cyclopropylimidazol-1-yl)-5-(difluoromethyl)pyridine-2-carboxylate has a molecular weight of 293.27 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-cyclopropylimidazol-1-yl)-5-(difluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 135376059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).