methyl 3-amino-4-cyano-1-(4-ethoxycarbonyl-2,6-difluorophenyl)pyrrole-2-carboxylate

C16H13F2N3O4 — CID 168546482

IUPACmethyl 3-amino-4-cyano-1-(4-ethoxycarbonyl-2,6-difluorophenyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(F)c(-n2cc(C#N)c(N)c2C(=O)OC)c(F)c1
InChIInChI=1S/C16H13F2N3O4/c1-3-25-15(22)8-4-10(17)13(11(18)5-8)21-7-9(6-19)12(20)14(21)16(23)24-2/h4-5,7H,3,20H2,1-2H3
InChIKeyLUHVQXXTOWSELO-UHFFFAOYSA-N
MW349.29 g/mol
LogP2.17
Rot. Bonds4

About methyl 3-amino-4-cyano-1-(4-ethoxycarbonyl-2,6-difluorophenyl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(4-ethoxycarbonyl-2,6-difluorophenyl)pyrrole-2-carboxylate (PubChem CID 168546482) has the molecular formula C16H13F2N3O4 and a molecular weight of 349.29 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(4-ethoxycarbonyl-2,6-difluorophenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(4-ethoxycarbonyl-2,6-difluorophenyl)pyrrole-2-carboxylate
PubChem CID168546482
Molecular FormulaC16H13F2N3O4
Molecular Weight349.29 g/mol
Exact Mass349.09
IUPAC Namemethyl 3-amino-4-cyano-1-(4-ethoxycarbonyl-2,6-difluorophenyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(F)c(-n2cc(C#N)c(N)c2C(=O)OC)c(F)c1
InChIInChI=1S/C16H13F2N3O4/c1-3-25-15(22)8-4-10(17)13(11(18)5-8)21-7-9(6-19)12(20)14(21)16(23)24-2/h4-5,7H,3,20H2,1-2H3
InChIKeyLUHVQXXTOWSELO-UHFFFAOYSA-N
XLogP2.17
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-amino-4-cyano-1-(4-ethoxycarbonyl-2,6-difluorophenyl)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-(2,6-diethyl-4-methylphenyl)pyrrole-2-carboxylate
CID 168545877
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-4-cyano-1-(2,4-dibromo-6-ethoxycarbonylphenyl)pyrrole-2-carboxylate
CID 168546975
methyl 3-amino-1-[4-bromo-2-fluoro-6-(methylamino)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168550122
methyl 3-amino-4-cyano-1-(2,6-dichloro-4-fluorophenyl)pyrrole-2-carboxylate
CID 168545878
methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547999
methyl 3-amino-1-(2-bromo-4-tert-butyl-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168548153
methyl 3-amino-1-(4-bromo-2,6-diethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168545901
methyl 3-amino-1-(2-chloro-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545638
methyl 3-amino-4-cyano-1-(4-cyano-2-fluorophenyl)pyrrole-2-carboxylate
CID 168550111
methyl 3-amino-4-cyano-1-(2-fluoro-5-hydroxyphenyl)pyrrole-2-carboxylate
CID 168545847

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(4-ethoxycarbonyl-2,6-difluorophenyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(4-ethoxycarbonyl-2,6-difluorophenyl)pyrrole-2-carboxylate (CID 168546482) is methyl 3-amino-4-cyano-1-(4-ethoxycarbonyl-2,6-difluorophenyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(4-ethoxycarbonyl-2,6-difluorophenyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(4-ethoxycarbonyl-2,6-difluorophenyl)pyrrole-2-carboxylate is CCOC(=O)c1cc(F)c(-n2cc(C#N)c(N)c2C(=O)OC)c(F)c1.
What is the InChIKey of methyl 3-amino-4-cyano-1-(4-ethoxycarbonyl-2,6-difluorophenyl)pyrrole-2-carboxylate?
The InChIKey is LUHVQXXTOWSELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O4/c1-3-25-15(22)8-4-10(17)13(11(18)5-8)21-7-9(6-19)12(20)14(21)16(23)24-2/h4-5,7H,3,20H2,1-2H3.
What are the key properties of methyl 3-amino-4-cyano-1-(4-ethoxycarbonyl-2,6-difluorophenyl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(4-ethoxycarbonyl-2,6-difluorophenyl)pyrrole-2-carboxylate has a molecular weight of 349.29 g/mol, XLogP of 2.17, 4 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-ethoxycarbonyl-2,6-difluorophenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 168546482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).