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

C21H16FN3O4 — CID 168547668

IUPACmethyl 3-amino-4-cyano-1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(-n3cc(C#N)c(N)c3C(=O)OC)c2)ccc1F
InChIInChI=1S/C21H16FN3O4/c1-28-20(26)16-9-13(6-7-17(16)22)12-4-3-5-15(8-12)25-11-14(10-23)18(24)19(25)21(27)29-2/h3-9,11H,24H2,1-2H3
InChIKeyOYVHWRXDYPQSNM-UHFFFAOYSA-N
MW393.37 g/mol
LogP3.31
Rot. Bonds4

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

methyl 3-amino-4-cyano-1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate (PubChem CID 168547668) has the molecular formula C21H16FN3O4 and a molecular weight of 393.37 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
PubChem CID168547668
Molecular FormulaC21H16FN3O4
Molecular Weight393.37 g/mol
Exact Mass393.11
IUPAC Namemethyl 3-amino-4-cyano-1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(-n3cc(C#N)c(N)c3C(=O)OC)c2)ccc1F
InChIInChI=1S/C21H16FN3O4/c1-28-20(26)16-9-13(6-7-17(16)22)12-4-3-5-15(8-12)25-11-14(10-23)18(24)19(25)21(27)29-2/h3-9,11H,24H2,1-2H3
InChIKeyOYVHWRXDYPQSNM-UHFFFAOYSA-N
XLogP3.31
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-amino-4-cyano-1-[3-(4-fluoro-3-methoxycarbonylphenyl)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-[3-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168546775
methyl 3-amino-4-cyano-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168547100
methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168550440
methyl 3-amino-4-cyano-1-[3-(6-methoxy-2-pyridinyl)phenyl]pyrrole-2-carboxylate
CID 168547232
methyl 3-amino-4-cyano-1-[4-[3-(methylcarbamoyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168547688
methyl 3-amino-4-cyano-1-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrole-2-carboxylate
CID 168547819
methyl 3-amino-4-cyano-1-[3-(1H-imidazol-5-yl)phenyl]pyrrole-2-carboxylate
CID 168546967
methyl 3-amino-4-cyano-1-[3-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate
CID 168548037
methyl 3-amino-1-[3-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547936
methyl 3-amino-4-cyano-1-[4-fluoro-3-(methylsulfamoyl)phenyl]pyrrole-2-carboxylate
CID 168549146
methyl 3-amino-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168548744
methyl 3-amino-4-cyano-1-[4-(3-propan-2-yloxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168546834

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate (CID 168547668) is methyl 3-amino-4-cyano-1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate is COC(=O)c1cc(-c2cccc(-n3cc(C#N)c(N)c3C(=O)OC)c2)ccc1F.
What is the InChIKey of methyl 3-amino-4-cyano-1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate?
The InChIKey is OYVHWRXDYPQSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O4/c1-28-20(26)16-9-13(6-7-17(16)22)12-4-3-5-15(8-12)25-11-14(10-23)18(24)19(25)21(27)29-2/h3-9,11H,24H2,1-2H3.
What are the key properties of methyl 3-amino-4-cyano-1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate has a molecular weight of 393.37 g/mol, XLogP of 3.31, 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-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168547668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).