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

C24H21F3N4O3 — CID 15949369

IUPACmethyl 4-[2-amino-4-[3-(3,5-difluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C2(c3cccc(-c4cc(F)cc(F)c4)c3)N=C(N)N(C)C2=O)cn1CCF
InChIInChI=1S/C24H21F3N4O3/c1-30-22(33)24(29-23(30)28,17-11-20(21(32)34-2)31(13-17)7-6-25)16-5-3-4-14(8-16)15-9-18(26)12-19(27)10-15/h3-5,8-13H,6-7H2,1-2H3,(H2,28,29)
InChIKeyWPSPJRKAFAZFAM-UHFFFAOYSA-N
MW470.45 g/mol
LogP3.22
Rot. Bonds6

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

methyl 4-[2-amino-4-[3-(3,5-difluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate (PubChem CID 15949369) has the molecular formula C24H21F3N4O3 and a molecular weight of 470.45 g/mol. Its IUPAC name is methyl 4-[2-amino-4-[3-(3,5-difluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-amino-4-[3-(3,5-difluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
PubChem CID15949369
Molecular FormulaC24H21F3N4O3
Molecular Weight470.45 g/mol
Exact Mass470.16
IUPAC Namemethyl 4-[2-amino-4-[3-(3,5-difluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C2(c3cccc(-c4cc(F)cc(F)c4)c3)N=C(N)N(C)C2=O)cn1CCF
InChIInChI=1S/C24H21F3N4O3/c1-30-22(33)24(29-23(30)28,17-11-20(21(32)34-2)31(13-17)7-6-25)16-5-3-4-14(8-16)15-9-18(26)12-19(27)10-15/h3-5,8-13H,6-7H2,1-2H3,(H2,28,29)
InChIKeyWPSPJRKAFAZFAM-UHFFFAOYSA-N
XLogP3.22
TPSA89.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-amino-4-[3-(3,5-difluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-amino-4-[3-(3,5-difluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate (CID 15949369) is methyl 4-[2-amino-4-[3-(3,5-difluorophenyl)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-(3,5-difluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-amino-4-[3-(3,5-difluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate is COC(=O)c1cc(C2(c3cccc(-c4cc(F)cc(F)c4)c3)N=C(N)N(C)C2=O)cn1CCF.
What is the InChIKey of methyl 4-[2-amino-4-[3-(3,5-difluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The InChIKey is WPSPJRKAFAZFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3/c1-30-22(33)24(29-23(30)28,17-11-20(21(32)34-2)31(13-17)7-6-25)16-5-3-4-14(8-16)15-9-18(26)12-19(27)10-15/h3-5,8-13H,6-7H2,1-2H3,(H2,28,29).
What are the key properties of methyl 4-[2-amino-4-[3-(3,5-difluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
methyl 4-[2-amino-4-[3-(3,5-difluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate has a molecular weight of 470.45 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-amino-4-[3-(3,5-difluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 15949369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).