methyl 4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate

C25H25FN4O4 — CID 15949372

IUPACmethyl 4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C2(c3cccc(-c4cccc(OC)c4)c3)N=C(N)N(C)C2=O)cn1CCF
InChIInChI=1S/C25H25FN4O4/c1-29-23(32)25(28-24(29)27,19-14-21(22(31)34-3)30(15-19)11-10-26)18-8-4-6-16(12-18)17-7-5-9-20(13-17)33-2/h4-9,12-15H,10-11H2,1-3H3,(H2,27,28)
InChIKeyKRKQDZGUFBCJIM-UHFFFAOYSA-N
MW464.50 g/mol
LogP2.95
Rot. Bonds7

About methyl 4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate

methyl 4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate (PubChem CID 15949372) has the molecular formula C25H25FN4O4 and a molecular weight of 464.50 g/mol. Its IUPAC name is methyl 4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
PubChem CID15949372
Molecular FormulaC25H25FN4O4
Molecular Weight464.50 g/mol
Exact Mass464.19
IUPAC Namemethyl 4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C2(c3cccc(-c4cccc(OC)c4)c3)N=C(N)N(C)C2=O)cn1CCF
InChIInChI=1S/C25H25FN4O4/c1-29-23(32)25(28-24(29)27,19-14-21(22(31)34-3)30(15-19)11-10-26)18-8-4-6-16(12-18)17-7-5-9-20(13-17)33-2/h4-9,12-15H,10-11H2,1-3H3,(H2,27,28)
InChIKeyKRKQDZGUFBCJIM-UHFFFAOYSA-N
XLogP2.95
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 52.95
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-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate (CID 15949372) is methyl 4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate is COC(=O)c1cc(C2(c3cccc(-c4cccc(OC)c4)c3)N=C(N)N(C)C2=O)cn1CCF.
What is the InChIKey of methyl 4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The InChIKey is KRKQDZGUFBCJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O4/c1-29-23(32)25(28-24(29)27,19-14-21(22(31)34-3)30(15-19)11-10-26)18-8-4-6-16(12-18)17-7-5-9-20(13-17)33-2/h4-9,12-15H,10-11H2,1-3H3,(H2,27,28).
What are the key properties of methyl 4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
methyl 4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate has a molecular weight of 464.50 g/mol, XLogP of 2.95, 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-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 15949372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).