methyl 3-amino-4-cyano-1-[2-(dimethoxymethyl)-4-fluorophenyl]pyrrole-2-carboxylate

C16H16FN3O4 — CID 168550075

IUPACmethyl 3-amino-4-cyano-1-[2-(dimethoxymethyl)-4-fluorophenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(F)cc1C(OC)OC
InChIInChI=1S/C16H16FN3O4/c1-22-15(21)14-13(19)9(7-18)8-20(14)12-5-4-10(17)6-11(12)16(23-2)24-3/h4-6,8,16H,19H2,1-3H3
InChIKeyOAYCYKPPMZPHLP-UHFFFAOYSA-N
MW333.32 g/mol
LogP2.15
Rot. Bonds5

About methyl 3-amino-4-cyano-1-[2-(dimethoxymethyl)-4-fluorophenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[2-(dimethoxymethyl)-4-fluorophenyl]pyrrole-2-carboxylate (PubChem CID 168550075) has the molecular formula C16H16FN3O4 and a molecular weight of 333.32 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[2-(dimethoxymethyl)-4-fluorophenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[2-(dimethoxymethyl)-4-fluorophenyl]pyrrole-2-carboxylate
PubChem CID168550075
Molecular FormulaC16H16FN3O4
Molecular Weight333.32 g/mol
Exact Mass333.11
IUPAC Namemethyl 3-amino-4-cyano-1-[2-(dimethoxymethyl)-4-fluorophenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(F)cc1C(OC)OC
InChIInChI=1S/C16H16FN3O4/c1-22-15(21)14-13(19)9(7-18)8-20(14)12-5-4-10(17)6-11(12)16(23-2)24-3/h4-6,8,16H,19H2,1-3H3
InChIKeyOAYCYKPPMZPHLP-UHFFFAOYSA-N
XLogP2.15
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-4-cyano-1-(6-fluoronaphthalen-2-yl)pyrrole-2-carboxylate
CID 168547295
methyl 3-amino-4-cyano-1-(2-fluoro-4-sulfanylphenyl)pyrrole-2-carboxylate
CID 168548420
methyl 3-amino-4-cyano-1-[2-(ethylamino)-5-fluorophenyl]pyrrole-2-carboxylate
CID 168549618
methyl 3-amino-4-cyano-1-(4-cyano-2-fluorophenyl)pyrrole-2-carboxylate
CID 168550111
methyl 3-amino-4-cyano-1-[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]pyrrole-2-carboxylate
CID 168548239
methyl 3-amino-4-cyano-1-(2,4-dimethoxyphenyl)pyrrole-2-carboxylate
CID 168550143
methyl 3-amino-4-cyano-1-(2-fluoro-5-hydroxyphenyl)pyrrole-2-carboxylate
CID 168545847
methyl 3-amino-4-cyano-1-[2-(4-fluorophenyl)phenyl]pyrrole-2-carboxylate
CID 168546760
methyl 3-amino-4-cyano-1-(2-fluoro-4-nitrophenyl)pyrrole-2-carboxylate
CID 168545639
methyl 3-amino-4-cyano-1-(4-fluoro-3-methoxycarbonyl-2-methylphenyl)pyrrole-2-carboxylate
CID 168549566
methyl 3-amino-4-cyano-1-(2,4-difluoro-3-methoxyphenyl)pyrrole-2-carboxylate
CID 168547138
methyl 3-amino-1-(5-carbamoyl-2-fluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168546522

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[2-(dimethoxymethyl)-4-fluorophenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[2-(dimethoxymethyl)-4-fluorophenyl]pyrrole-2-carboxylate (CID 168550075) is methyl 3-amino-4-cyano-1-[2-(dimethoxymethyl)-4-fluorophenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[2-(dimethoxymethyl)-4-fluorophenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[2-(dimethoxymethyl)-4-fluorophenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(F)cc1C(OC)OC.
What is the InChIKey of methyl 3-amino-4-cyano-1-[2-(dimethoxymethyl)-4-fluorophenyl]pyrrole-2-carboxylate?
The InChIKey is OAYCYKPPMZPHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O4/c1-22-15(21)14-13(19)9(7-18)8-20(14)12-5-4-10(17)6-11(12)16(23-2)24-3/h4-6,8,16H,19H2,1-3H3.
What are the key properties of methyl 3-amino-4-cyano-1-[2-(dimethoxymethyl)-4-fluorophenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[2-(dimethoxymethyl)-4-fluorophenyl]pyrrole-2-carboxylate has a molecular weight of 333.32 g/mol, XLogP of 2.15, 5 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-[2-(dimethoxymethyl)-4-fluorophenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168550075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).