tert-butyl 3-[4-(4-fluorophenyl)-5-pyrimidin-4-ylimidazol-1-yl]pyrrolidine-1-carboxylate

C22H24FN5O2 — CID 57461722

IUPACtert-butyl 3-[4-(4-fluorophenyl)-5-pyrimidin-4-ylimidazol-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccncn2)C1
InChIInChI=1S/C22H24FN5O2/c1-22(2,3)30-21(29)27-11-9-17(12-27)28-14-26-19(15-4-6-16(23)7-5-15)20(28)18-8-10-24-13-25-18/h4-8,10,13-14,17H,9,11-12H2,1-3H3
InChIKeySWADNEQFIMNQDX-UHFFFAOYSA-N
MW409.47 g/mol
LogP4.33
Rot. Bonds3

About tert-butyl 3-[4-(4-fluorophenyl)-5-pyrimidin-4-ylimidazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-(4-fluorophenyl)-5-pyrimidin-4-ylimidazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 57461722) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is tert-butyl 3-[4-(4-fluorophenyl)-5-pyrimidin-4-ylimidazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(4-fluorophenyl)-5-pyrimidin-4-ylimidazol-1-yl]pyrrolidine-1-carboxylate
PubChem CID57461722
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Nametert-butyl 3-[4-(4-fluorophenyl)-5-pyrimidin-4-ylimidazol-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccncn2)C1
InChIInChI=1S/C22H24FN5O2/c1-22(2,3)30-21(29)27-11-9-17(12-27)28-14-26-19(15-4-6-16(23)7-5-15)20(28)18-8-10-24-13-25-18/h4-8,10,13-14,17H,9,11-12H2,1-3H3
InChIKeySWADNEQFIMNQDX-UHFFFAOYSA-N
XLogP4.33
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(4-fluorophenyl)-5-pyrimidin-4-ylimidazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(4-fluorophenyl)-5-pyrimidin-4-ylimidazol-1-yl]pyrrolidine-1-carboxylate (CID 57461722) is tert-butyl 3-[4-(4-fluorophenyl)-5-pyrimidin-4-ylimidazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(4-fluorophenyl)-5-pyrimidin-4-ylimidazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(4-fluorophenyl)-5-pyrimidin-4-ylimidazol-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccncn2)C1.
What is the InChIKey of tert-butyl 3-[4-(4-fluorophenyl)-5-pyrimidin-4-ylimidazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is SWADNEQFIMNQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-22(2,3)30-21(29)27-11-9-17(12-27)28-14-26-19(15-4-6-16(23)7-5-15)20(28)18-8-10-24-13-25-18/h4-8,10,13-14,17H,9,11-12H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(4-fluorophenyl)-5-pyrimidin-4-ylimidazol-1-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-(4-fluorophenyl)-5-pyrimidin-4-ylimidazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 409.47 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(4-fluorophenyl)-5-pyrimidin-4-ylimidazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57461722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).