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

C25H22FN5O3 — CID 15949370

IUPACmethyl 4-[2-amino-4-[3-(3-cyanophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C2(c3cccc(-c4cccc(C#N)c4)c3)N=C(N)N(C)C2=O)cn1CCF
InChIInChI=1S/C25H22FN5O3/c1-30-23(33)25(29-24(30)28,20-13-21(22(32)34-2)31(15-20)10-9-26)19-8-4-7-18(12-19)17-6-3-5-16(11-17)14-27/h3-8,11-13,15H,9-10H2,1-2H3,(H2,28,29)
InChIKeyKABAQXZFNDYOGA-UHFFFAOYSA-N
MW459.48 g/mol
LogP2.81
Rot. Bonds6

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

methyl 4-[2-amino-4-[3-(3-cyanophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate (PubChem CID 15949370) has the molecular formula C25H22FN5O3 and a molecular weight of 459.48 g/mol. Its IUPAC name is methyl 4-[2-amino-4-[3-(3-cyanophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-amino-4-[3-(3-cyanophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
PubChem CID15949370
Molecular FormulaC25H22FN5O3
Molecular Weight459.48 g/mol
Exact Mass459.17
IUPAC Namemethyl 4-[2-amino-4-[3-(3-cyanophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C2(c3cccc(-c4cccc(C#N)c4)c3)N=C(N)N(C)C2=O)cn1CCF
InChIInChI=1S/C25H22FN5O3/c1-30-23(33)25(29-24(30)28,20-13-21(22(32)34-2)31(15-20)10-9-26)19-8-4-7-18(12-19)17-6-3-5-16(11-17)14-27/h3-8,11-13,15H,9-10H2,1-2H3,(H2,28,29)
InChIKeyKABAQXZFNDYOGA-UHFFFAOYSA-N
XLogP2.81
TPSA113.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 52.81
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-cyanophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-amino-4-[3-(3-cyanophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate (CID 15949370) is methyl 4-[2-amino-4-[3-(3-cyanophenyl)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-cyanophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-amino-4-[3-(3-cyanophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate is COC(=O)c1cc(C2(c3cccc(-c4cccc(C#N)c4)c3)N=C(N)N(C)C2=O)cn1CCF.
What is the InChIKey of methyl 4-[2-amino-4-[3-(3-cyanophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The InChIKey is KABAQXZFNDYOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O3/c1-30-23(33)25(29-24(30)28,20-13-21(22(32)34-2)31(15-20)10-9-26)19-8-4-7-18(12-19)17-6-3-5-16(11-17)14-27/h3-8,11-13,15H,9-10H2,1-2H3,(H2,28,29).
What are the key properties of methyl 4-[2-amino-4-[3-(3-cyanophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
methyl 4-[2-amino-4-[3-(3-cyanophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate has a molecular weight of 459.48 g/mol, XLogP of 2.81, 6 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-cyanophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 15949370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).