methyl 3-amino-1-[4-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-cyanopyrrole-2-carboxylate

C20H11BrF5N3O3 — CID 168549976

IUPACmethyl 3-amino-1-[4-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(Br)cc1Oc1c(F)cc(C(F)(F)F)cc1F
InChIInChI=1S/C20H11BrF5N3O3/c1-31-19(30)17-16(28)9(7-27)8-29(17)14-3-2-11(21)6-15(14)32-18-12(22)4-10(5-13(18)23)20(24,25)26/h2-6,8H,28H2,1H3
InChIKeyPUXMTYXZCMTLSM-UHFFFAOYSA-N
MW516.22 g/mol
LogP5.57
Rot. Bonds4

About methyl 3-amino-1-[4-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-[4-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-cyanopyrrole-2-carboxylate (PubChem CID 168549976) has the molecular formula C20H11BrF5N3O3 and a molecular weight of 516.22 g/mol. Its IUPAC name is methyl 3-amino-1-[4-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-[4-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-cyanopyrrole-2-carboxylate
PubChem CID168549976
Molecular FormulaC20H11BrF5N3O3
Molecular Weight516.22 g/mol
Exact Mass514.99
IUPAC Namemethyl 3-amino-1-[4-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(Br)cc1Oc1c(F)cc(C(F)(F)F)cc1F
InChIInChI=1S/C20H11BrF5N3O3/c1-31-19(30)17-16(28)9(7-27)8-29(17)14-3-2-11(21)6-15(14)32-18-12(22)4-10(5-13(18)23)20(24,25)26/h2-6,8H,28H2,1H3
InChIKeyPUXMTYXZCMTLSM-UHFFFAOYSA-N
XLogP5.57
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.22
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-amino-1-[4-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-cyanopyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-amino-4-cyano-1-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluorophenyl]pyrrole-2-carboxylate
CID 168549781
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-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168511777
methyl 3-amino-1-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168549255
methyl 3-amino-1-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168549650
dimethyl 6-amino-1-[4-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645410
methyl 3-amino-4-cyano-1-(4-cyano-2-fluorophenyl)pyrrole-2-carboxylate
CID 168550111
methyl 3-amino-4-cyano-1-[4-cyano-2-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate
CID 168546362
methyl 3-amino-4-cyano-1-(2,4-dibromo-6-fluorophenyl)pyrrole-2-carboxylate
CID 168511788
methyl 3-amino-4-cyano-1-(2-fluoro-4-sulfanylphenyl)pyrrole-2-carboxylate
CID 168548420
methyl 3-amino-4-cyano-1-(2,4-difluoro-3-methoxyphenyl)pyrrole-2-carboxylate
CID 168547138

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-[4-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-[4-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-cyanopyrrole-2-carboxylate (CID 168549976) is methyl 3-amino-1-[4-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-[4-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-[4-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(Br)cc1Oc1c(F)cc(C(F)(F)F)cc1F.
What is the InChIKey of methyl 3-amino-1-[4-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-cyanopyrrole-2-carboxylate?
The InChIKey is PUXMTYXZCMTLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrF5N3O3/c1-31-19(30)17-16(28)9(7-27)8-29(17)14-3-2-11(21)6-15(14)32-18-12(22)4-10(5-13(18)23)20(24,25)26/h2-6,8H,28H2,1H3.
What are the key properties of methyl 3-amino-1-[4-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-[4-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-cyanopyrrole-2-carboxylate has a molecular weight of 516.22 g/mol, XLogP of 5.57, 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-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168549976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).