methyl 3-amino-4-cyano-1-[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]pyrrole-2-carboxylate

C17H14FN5O2 — CID 168548239

IUPACmethyl 3-amino-4-cyano-1-[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(F)ccc1-n1ccnc1C
InChIInChI=1S/C17H14FN5O2/c1-10-21-5-6-22(10)13-4-3-12(18)7-14(13)23-9-11(8-19)15(20)16(23)17(24)25-2/h3-7,9H,20H2,1-2H3
InChIKeyIYKSZQKKWSZGTB-UHFFFAOYSA-N
MW339.33 g/mol
LogP2.35
Rot. Bonds3

About methyl 3-amino-4-cyano-1-[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]pyrrole-2-carboxylate (PubChem CID 168548239) has the molecular formula C17H14FN5O2 and a molecular weight of 339.33 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]pyrrole-2-carboxylate
PubChem CID168548239
Molecular FormulaC17H14FN5O2
Molecular Weight339.33 g/mol
Exact Mass339.11
IUPAC Namemethyl 3-amino-4-cyano-1-[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(F)ccc1-n1ccnc1C
InChIInChI=1S/C17H14FN5O2/c1-10-21-5-6-22(10)13-4-3-12(18)7-14(13)23-9-11(8-19)15(20)16(23)17(24)25-2/h3-7,9H,20H2,1-2H3
InChIKeyIYKSZQKKWSZGTB-UHFFFAOYSA-N
XLogP2.35
TPSA98.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-amino-4-cyano-1-[5-fluoro-2-(2-methylimidazol-1-yl)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-[2-(dimethoxymethyl)-4-fluorophenyl]pyrrole-2-carboxylate
CID 168550075
methyl 3-amino-4-cyano-1-[2-(ethylamino)-5-fluorophenyl]pyrrole-2-carboxylate
CID 168549618
methyl 3-amino-4-cyano-1-(4-fluoro-3-methoxycarbonyl-2-methylphenyl)pyrrole-2-carboxylate
CID 168549566
methyl 3-amino-4-cyano-1-(6-fluoronaphthalen-2-yl)pyrrole-2-carboxylate
CID 168547295
methyl 3-amino-4-cyano-1-(4-cyano-2-fluorophenyl)pyrrole-2-carboxylate
CID 168550111
methyl 3-amino-4-cyano-1-(2-fluoro-4-sulfanylphenyl)pyrrole-2-carboxylate
CID 168548420
methyl 3-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168511777
methyl 3-amino-1-(2-bromo-4-methoxycarbonylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168545783
methyl 3-amino-4-cyano-1-(4-hydroxy-2-methylphenyl)pyrrole-2-carboxylate
CID 168550393
methyl 3-amino-1-(2-chloro-4-fluoro-3-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549597
methyl 3-amino-1-[2-bromo-4-(difluoromethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546118
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-[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]pyrrole-2-carboxylate (CID 168548239) is methyl 3-amino-4-cyano-1-[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cc(F)ccc1-n1ccnc1C.
What is the InChIKey of methyl 3-amino-4-cyano-1-[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]pyrrole-2-carboxylate?
The InChIKey is IYKSZQKKWSZGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O2/c1-10-21-5-6-22(10)13-4-3-12(18)7-14(13)23-9-11(8-19)15(20)16(23)17(24)25-2/h3-7,9H,20H2,1-2H3.
What are the key properties of methyl 3-amino-4-cyano-1-[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]pyrrole-2-carboxylate has a molecular weight of 339.33 g/mol, XLogP of 2.35, 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-[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168548239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).