methyl 4-[2-amino-1-methyl-5-oxo-4-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate

C25H22F4N4O4 — CID 15949373

IUPACmethyl 4-[2-amino-1-methyl-5-oxo-4-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C2(c3cccc(-c4cccc(OC(F)(F)F)c4)c3)N=C(N)N(C)C2=O)cn1CCF
InChIInChI=1S/C25H22F4N4O4/c1-32-22(35)24(31-23(32)30,18-13-20(21(34)36-2)33(14-18)10-9-26)17-7-3-5-15(11-17)16-6-4-8-19(12-16)37-25(27,28)29/h3-8,11-14H,9-10H2,1-2H3,(H2,30,31)
InChIKeyZABGJOKSFKDZPZ-UHFFFAOYSA-N
MW518.47 g/mol
LogP3.84
Rot. Bonds7

About methyl 4-[2-amino-1-methyl-5-oxo-4-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate

methyl 4-[2-amino-1-methyl-5-oxo-4-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate (PubChem CID 15949373) has the molecular formula C25H22F4N4O4 and a molecular weight of 518.47 g/mol. Its IUPAC name is methyl 4-[2-amino-1-methyl-5-oxo-4-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-amino-1-methyl-5-oxo-4-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
PubChem CID15949373
Molecular FormulaC25H22F4N4O4
Molecular Weight518.47 g/mol
Exact Mass518.16
IUPAC Namemethyl 4-[2-amino-1-methyl-5-oxo-4-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C2(c3cccc(-c4cccc(OC(F)(F)F)c4)c3)N=C(N)N(C)C2=O)cn1CCF
InChIInChI=1S/C25H22F4N4O4/c1-32-22(35)24(31-23(32)30,18-13-20(21(34)36-2)33(14-18)10-9-26)17-7-3-5-15(11-17)16-6-4-8-19(12-16)37-25(27,28)29/h3-8,11-14H,9-10H2,1-2H3,(H2,30,31)
InChIKeyZABGJOKSFKDZPZ-UHFFFAOYSA-N
XLogP3.84
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.47
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-amino-1-methyl-5-oxo-4-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-amino-1-methyl-5-oxo-4-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate (CID 15949373) is methyl 4-[2-amino-1-methyl-5-oxo-4-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-amino-1-methyl-5-oxo-4-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-amino-1-methyl-5-oxo-4-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate is COC(=O)c1cc(C2(c3cccc(-c4cccc(OC(F)(F)F)c4)c3)N=C(N)N(C)C2=O)cn1CCF.
What is the InChIKey of methyl 4-[2-amino-1-methyl-5-oxo-4-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The InChIKey is ZABGJOKSFKDZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N4O4/c1-32-22(35)24(31-23(32)30,18-13-20(21(34)36-2)33(14-18)10-9-26)17-7-3-5-15(11-17)16-6-4-8-19(12-16)37-25(27,28)29/h3-8,11-14H,9-10H2,1-2H3,(H2,30,31).
What are the key properties of methyl 4-[2-amino-1-methyl-5-oxo-4-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
methyl 4-[2-amino-1-methyl-5-oxo-4-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate has a molecular weight of 518.47 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-amino-1-methyl-5-oxo-4-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 15949373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).