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

C25H21F2N5O3 — CID 15949371

IUPACmethyl 4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C2(c3cccc(-c4cc(C#N)ccc4F)c3)N=C(N)N(C)C2=O)cn1CCF
InChIInChI=1S/C25H21F2N5O3/c1-31-23(34)25(30-24(31)29,18-12-21(22(33)35-2)32(14-18)9-8-26)17-5-3-4-16(11-17)19-10-15(13-28)6-7-20(19)27/h3-7,10-12,14H,8-9H2,1-2H3,(H2,29,30)
InChIKeyRNRHQUOIUVWHTD-UHFFFAOYSA-N
MW477.47 g/mol
LogP2.95
Rot. Bonds6

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

methyl 4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate (PubChem CID 15949371) has the molecular formula C25H21F2N5O3 and a molecular weight of 477.47 g/mol. Its IUPAC name is methyl 4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
PubChem CID15949371
Molecular FormulaC25H21F2N5O3
Molecular Weight477.47 g/mol
Exact Mass477.16
IUPAC Namemethyl 4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C2(c3cccc(-c4cc(C#N)ccc4F)c3)N=C(N)N(C)C2=O)cn1CCF
InChIInChI=1S/C25H21F2N5O3/c1-31-23(34)25(30-24(31)29,18-12-21(22(33)35-2)32(14-18)9-8-26)17-5-3-4-16(11-17)19-10-15(13-28)6-7-20(19)27/h3-7,10-12,14H,8-9H2,1-2H3,(H2,29,30)
InChIKeyRNRHQUOIUVWHTD-UHFFFAOYSA-N
XLogP2.95
TPSA113.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
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-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate (CID 15949371) is methyl 4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)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-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate is COC(=O)c1cc(C2(c3cccc(-c4cc(C#N)ccc4F)c3)N=C(N)N(C)C2=O)cn1CCF.
What is the InChIKey of methyl 4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The InChIKey is RNRHQUOIUVWHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O3/c1-31-23(34)25(30-24(31)29,18-12-21(22(33)35-2)32(14-18)9-8-26)17-5-3-4-16(11-17)19-10-15(13-28)6-7-20(19)27/h3-7,10-12,14H,8-9H2,1-2H3,(H2,29,30).
What are the key properties of methyl 4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
methyl 4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate has a molecular weight of 477.47 g/mol, XLogP of 2.95, 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-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 15949371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).