methyl 2-fluoro-5-(1-tritylimidazol-4-yl)pyridine-4-carboxylate

C29H22FN3O2 — CID 118917094

IUPACmethyl 2-fluoro-5-(1-tritylimidazol-4-yl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(F)ncc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C29H22FN3O2/c1-35-28(34)24-17-27(30)31-18-25(24)26-19-33(20-32-26)29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-20H,1H3
InChIKeySVLHWONVVKLRKG-UHFFFAOYSA-N
MW463.51 g/mol
LogP5.71
Rot. Bonds6

About methyl 2-fluoro-5-(1-tritylimidazol-4-yl)pyridine-4-carboxylate

methyl 2-fluoro-5-(1-tritylimidazol-4-yl)pyridine-4-carboxylate (PubChem CID 118917094) has the molecular formula C29H22FN3O2 and a molecular weight of 463.51 g/mol. Its IUPAC name is methyl 2-fluoro-5-(1-tritylimidazol-4-yl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-(1-tritylimidazol-4-yl)pyridine-4-carboxylate
PubChem CID118917094
Molecular FormulaC29H22FN3O2
Molecular Weight463.51 g/mol
Exact Mass463.17
IUPAC Namemethyl 2-fluoro-5-(1-tritylimidazol-4-yl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(F)ncc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C29H22FN3O2/c1-35-28(34)24-17-27(30)31-18-25(24)26-19-33(20-32-26)29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-20H,1H3
InChIKeySVLHWONVVKLRKG-UHFFFAOYSA-N
XLogP5.71
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-(1-tritylimidazol-4-yl)pyridine-4-carboxylate?
The IUPAC name of methyl 2-fluoro-5-(1-tritylimidazol-4-yl)pyridine-4-carboxylate (CID 118917094) is methyl 2-fluoro-5-(1-tritylimidazol-4-yl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-fluoro-5-(1-tritylimidazol-4-yl)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-fluoro-5-(1-tritylimidazol-4-yl)pyridine-4-carboxylate is COC(=O)c1cc(F)ncc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of methyl 2-fluoro-5-(1-tritylimidazol-4-yl)pyridine-4-carboxylate?
The InChIKey is SVLHWONVVKLRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN3O2/c1-35-28(34)24-17-27(30)31-18-25(24)26-19-33(20-32-26)29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-20H,1H3.
What are the key properties of methyl 2-fluoro-5-(1-tritylimidazol-4-yl)pyridine-4-carboxylate?
methyl 2-fluoro-5-(1-tritylimidazol-4-yl)pyridine-4-carboxylate has a molecular weight of 463.51 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-(1-tritylimidazol-4-yl)pyridine-4-carboxylate is sourced from PubChem (CID 118917094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).