methyl 3-amino-1-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate

C15H10BrF4N3O3 — CID 168549255

IUPACmethyl 3-amino-1-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(F)c(Br)cc1OCC(F)(F)F
InChIInChI=1S/C15H10BrF4N3O3/c1-25-14(24)13-12(22)7(4-21)5-23(13)10-3-9(17)8(16)2-11(10)26-6-15(18,19)20/h2-3,5H,6,22H2,1H3
InChIKeyQPEDZEIHYHVSBX-UHFFFAOYSA-N
MW436.16 g/mol
LogP3.56
Rot. Bonds4

About methyl 3-amino-1-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate (PubChem CID 168549255) has the molecular formula C15H10BrF4N3O3 and a molecular weight of 436.16 g/mol. Its IUPAC name is methyl 3-amino-1-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
PubChem CID168549255
Molecular FormulaC15H10BrF4N3O3
Molecular Weight436.16 g/mol
Exact Mass434.98
IUPAC Namemethyl 3-amino-1-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(F)c(Br)cc1OCC(F)(F)F
InChIInChI=1S/C15H10BrF4N3O3/c1-25-14(24)13-12(22)7(4-21)5-23(13)10-3-9(17)8(16)2-11(10)26-6-15(18,19)20/h2-3,5H,6,22H2,1H3
InChIKeyQPEDZEIHYHVSBX-UHFFFAOYSA-N
XLogP3.56
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.16
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-amino-1-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-amino-1-[5-carbamoyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547496
methyl 3-amino-1-[2-bromo-3-fluoro-5-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547682
methyl 3-amino-1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168550315
methyl 3-amino-1-[4-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168549976
methyl 3-amino-4-cyano-1-(2,4-dibromo-3,6-difluorophenyl)pyrrole-2-carboxylate
CID 168546365
methyl 3-amino-4-cyano-1-(2,4-dibromo-6-fluorophenyl)pyrrole-2-carboxylate
CID 168511788
methyl 3-amino-1-[2-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168545946
methyl 3-amino-1-(2-bromo-4-tert-butyl-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168548153
methyl 3-amino-1-[4-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168511789
methyl 3-amino-4-cyano-1-[2,4-dibromo-6-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168511776
methyl 3-amino-1-(2-bromo-4-methoxycarbonylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168545783
methyl 3-amino-1-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168549650

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate (CID 168549255) is methyl 3-amino-1-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cc(F)c(Br)cc1OCC(F)(F)F.
What is the InChIKey of methyl 3-amino-1-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate?
The InChIKey is QPEDZEIHYHVSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF4N3O3/c1-25-14(24)13-12(22)7(4-21)5-23(13)10-3-9(17)8(16)2-11(10)26-6-15(18,19)20/h2-3,5H,6,22H2,1H3.
What are the key properties of methyl 3-amino-1-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate has a molecular weight of 436.16 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168549255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).