methyl 3-amino-4-cyano-1-(2,4-difluoro-3-methoxyphenyl)pyrrole-2-carboxylate

C14H11F2N3O3 — CID 168547138

IUPACmethyl 3-amino-4-cyano-1-(2,4-difluoro-3-methoxyphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(F)c(OC)c1F
InChIInChI=1S/C14H11F2N3O3/c1-21-13-8(15)3-4-9(10(13)16)19-6-7(5-17)11(18)12(19)14(20)22-2/h3-4,6H,18H2,1-2H3
InChIKeyNWXNCLWGUSDFFQ-UHFFFAOYSA-N
MW307.26 g/mol
LogP2.00
Rot. Bonds3

About methyl 3-amino-4-cyano-1-(2,4-difluoro-3-methoxyphenyl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(2,4-difluoro-3-methoxyphenyl)pyrrole-2-carboxylate (PubChem CID 168547138) has the molecular formula C14H11F2N3O3 and a molecular weight of 307.26 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(2,4-difluoro-3-methoxyphenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(2,4-difluoro-3-methoxyphenyl)pyrrole-2-carboxylate
PubChem CID168547138
Molecular FormulaC14H11F2N3O3
Molecular Weight307.26 g/mol
Exact Mass307.08
IUPAC Namemethyl 3-amino-4-cyano-1-(2,4-difluoro-3-methoxyphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(F)c(OC)c1F
InChIInChI=1S/C14H11F2N3O3/c1-21-13-8(15)3-4-9(10(13)16)19-6-7(5-17)11(18)12(19)14(20)22-2/h3-4,6H,18H2,1-2H3
InChIKeyNWXNCLWGUSDFFQ-UHFFFAOYSA-N
XLogP2.00
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(2-fluoro-5-hydroxyphenyl)pyrrole-2-carboxylate
CID 168545847
methyl 3-amino-1-(5-carbamoyl-2-fluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168546522
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-1-(4-chloro-2-iodophenyl)-4-cyanopyrrole-2-carboxylate
CID 168511790
methyl 3-amino-4-cyano-1-(2-fluoro-5-nitrophenyl)pyrrole-2-carboxylate
CID 168511770
methyl 3-amino-4-cyano-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168545799
methyl 3-amino-4-cyano-1-(2-fluoro-4-nitrophenyl)pyrrole-2-carboxylate
CID 168545639
methyl 3-amino-1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168550315

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(2,4-difluoro-3-methoxyphenyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(2,4-difluoro-3-methoxyphenyl)pyrrole-2-carboxylate (CID 168547138) is methyl 3-amino-4-cyano-1-(2,4-difluoro-3-methoxyphenyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(2,4-difluoro-3-methoxyphenyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(2,4-difluoro-3-methoxyphenyl)pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(F)c(OC)c1F.
What is the InChIKey of methyl 3-amino-4-cyano-1-(2,4-difluoro-3-methoxyphenyl)pyrrole-2-carboxylate?
The InChIKey is NWXNCLWGUSDFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O3/c1-21-13-8(15)3-4-9(10(13)16)19-6-7(5-17)11(18)12(19)14(20)22-2/h3-4,6H,18H2,1-2H3.
What are the key properties of methyl 3-amino-4-cyano-1-(2,4-difluoro-3-methoxyphenyl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(2,4-difluoro-3-methoxyphenyl)pyrrole-2-carboxylate has a molecular weight of 307.26 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-(2,4-difluoro-3-methoxyphenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 168547138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).