methyl 3-amino-4-cyano-1-[4-cyano-2-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate

C15H9F3N4O3 — CID 168546362

IUPACmethyl 3-amino-4-cyano-1-[4-cyano-2-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(C#N)cc1OC(F)(F)F
InChIInChI=1S/C15H9F3N4O3/c1-24-14(23)13-12(21)9(6-20)7-22(13)10-3-2-8(5-19)4-11(10)25-15(16,17)18/h2-4,7H,21H2,1H3
InChIKeyPGELQCKQAQLXGQ-UHFFFAOYSA-N
MW350.26 g/mol
LogP2.49
Rot. Bonds3

About methyl 3-amino-4-cyano-1-[4-cyano-2-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[4-cyano-2-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate (PubChem CID 168546362) has the molecular formula C15H9F3N4O3 and a molecular weight of 350.26 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[4-cyano-2-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[4-cyano-2-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate
PubChem CID168546362
Molecular FormulaC15H9F3N4O3
Molecular Weight350.26 g/mol
Exact Mass350.06
IUPAC Namemethyl 3-amino-4-cyano-1-[4-cyano-2-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(C#N)cc1OC(F)(F)F
InChIInChI=1S/C15H9F3N4O3/c1-24-14(23)13-12(21)9(6-20)7-22(13)10-3-2-8(5-19)4-11(10)25-15(16,17)18/h2-4,7H,21H2,1H3
InChIKeyPGELQCKQAQLXGQ-UHFFFAOYSA-N
XLogP2.49
TPSA114.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-amino-4-cyano-1-[4-cyano-2-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-amino-4-cyano-1-(4-cyano-2-fluorophenyl)pyrrole-2-carboxylate
CID 168550111
2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-(trifluoromethoxy)benzoic acid
CID 168545984
methyl 3-amino-4-cyano-1-[2-nitro-4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate
CID 168545686
methyl 3-amino-4-cyano-1-(2,4-dimethoxyphenyl)pyrrole-2-carboxylate
CID 168550143
methyl 3-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168511777
methyl 1-[4-acetamido-2-(trifluoromethyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate
CID 168549309
methyl 3-amino-4-cyano-1-(2-fluoro-4-sulfanylphenyl)pyrrole-2-carboxylate
CID 168548420
methyl 3-amino-1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168550315
methyl 3-amino-4-cyano-1-[2-(dimethoxymethyl)-4-fluorophenyl]pyrrole-2-carboxylate
CID 168550075
methyl 3-amino-4-cyano-1-(4-hydroxy-2-methylphenyl)pyrrole-2-carboxylate
CID 168550393
methyl 3-amino-1-(2-bromo-4-methoxycarbonylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168545783
methyl 3-amino-1-(4-chloro-2-iodophenyl)-4-cyanopyrrole-2-carboxylate
CID 168511790

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[4-cyano-2-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[4-cyano-2-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate (CID 168546362) is methyl 3-amino-4-cyano-1-[4-cyano-2-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[4-cyano-2-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[4-cyano-2-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(C#N)cc1OC(F)(F)F.
What is the InChIKey of methyl 3-amino-4-cyano-1-[4-cyano-2-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate?
The InChIKey is PGELQCKQAQLXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N4O3/c1-24-14(23)13-12(21)9(6-20)7-22(13)10-3-2-8(5-19)4-11(10)25-15(16,17)18/h2-4,7H,21H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-[4-cyano-2-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[4-cyano-2-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate has a molecular weight of 350.26 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[4-cyano-2-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168546362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).