methyl 3-amino-4-cyano-1-(2-fluoro-5-methylsulfonylphenyl)pyrrole-2-carboxylate

C14H12FN3O4S — CID 168546393

IUPACmethyl 3-amino-4-cyano-1-(2-fluoro-5-methylsulfonylphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C14H12FN3O4S/c1-22-14(19)13-12(17)8(6-16)7-18(13)11-5-9(23(2,20)21)3-4-10(11)15/h3-5,7H,17H2,1-2H3
InChIKeyNOFHTXOFMFNFGS-UHFFFAOYSA-N
MW337.33 g/mol
LogP1.26
Rot. Bonds3

About methyl 3-amino-4-cyano-1-(2-fluoro-5-methylsulfonylphenyl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(2-fluoro-5-methylsulfonylphenyl)pyrrole-2-carboxylate (PubChem CID 168546393) has the molecular formula C14H12FN3O4S and a molecular weight of 337.33 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(2-fluoro-5-methylsulfonylphenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(2-fluoro-5-methylsulfonylphenyl)pyrrole-2-carboxylate
PubChem CID168546393
Molecular FormulaC14H12FN3O4S
Molecular Weight337.33 g/mol
Exact Mass337.05
IUPAC Namemethyl 3-amino-4-cyano-1-(2-fluoro-5-methylsulfonylphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C14H12FN3O4S/c1-22-14(19)13-12(17)8(6-16)7-18(13)11-5-9(23(2,20)21)3-4-10(11)15/h3-5,7H,17H2,1-2H3
InChIKeyNOFHTXOFMFNFGS-UHFFFAOYSA-N
XLogP1.26
TPSA115.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-4-cyano-1-(2-fluoro-5-hydroxyphenyl)pyrrole-2-carboxylate
CID 168545847
methyl 3-amino-4-cyano-1-(2-fluoro-5-nitrophenyl)pyrrole-2-carboxylate
CID 168511770
methyl 3-amino-1-(5-carbamoyl-2-fluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168546522
methyl 3-amino-4-cyano-1-(4-fluoro-3-methoxycarbonyl-2-methylphenyl)pyrrole-2-carboxylate
CID 168549566
methyl 3-amino-1-(2-chloro-4-fluoro-3-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549597
methyl 3-amino-4-cyano-1-(4-cyano-2-fluorophenyl)pyrrole-2-carboxylate
CID 168550111
methyl 3-amino-4-cyano-1-(3-methoxy-5-methylsulfonylphenyl)pyrrole-2-carboxylate
CID 168546386
methyl 3-amino-4-cyano-1-(2-fluoro-4-nitrophenyl)pyrrole-2-carboxylate
CID 168545639
methyl 3-amino-4-cyano-1-(2,4-difluoro-3-methoxyphenyl)pyrrole-2-carboxylate
CID 168547138
methyl 3-amino-4-cyano-1-(2-fluoro-4-sulfanylphenyl)pyrrole-2-carboxylate
CID 168548420
methyl 3-amino-1-(5-chloro-2,3-difluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168550243
methyl 3-amino-4-cyano-1-[4-fluoro-3-(methylsulfamoyl)phenyl]pyrrole-2-carboxylate
CID 168549146

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(2-fluoro-5-methylsulfonylphenyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(2-fluoro-5-methylsulfonylphenyl)pyrrole-2-carboxylate (CID 168546393) is methyl 3-amino-4-cyano-1-(2-fluoro-5-methylsulfonylphenyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(2-fluoro-5-methylsulfonylphenyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(2-fluoro-5-methylsulfonylphenyl)pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cc(S(C)(=O)=O)ccc1F.
What is the InChIKey of methyl 3-amino-4-cyano-1-(2-fluoro-5-methylsulfonylphenyl)pyrrole-2-carboxylate?
The InChIKey is NOFHTXOFMFNFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O4S/c1-22-14(19)13-12(17)8(6-16)7-18(13)11-5-9(23(2,20)21)3-4-10(11)15/h3-5,7H,17H2,1-2H3.
What are the key properties of methyl 3-amino-4-cyano-1-(2-fluoro-5-methylsulfonylphenyl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(2-fluoro-5-methylsulfonylphenyl)pyrrole-2-carboxylate has a molecular weight of 337.33 g/mol, XLogP of 1.26, 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-(2-fluoro-5-methylsulfonylphenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 168546393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).