methyl 3-amino-4-cyano-1-[2-(difluoromethoxy)-5-methylphenyl]pyrrole-2-carboxylate

C15H13F2N3O3 — CID 168547865

IUPACmethyl 3-amino-4-cyano-1-[2-(difluoromethoxy)-5-methylphenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(C)ccc1OC(F)F
InChIInChI=1S/C15H13F2N3O3/c1-8-3-4-11(23-15(16)17)10(5-8)20-7-9(6-18)12(19)13(20)14(21)22-2/h3-5,7,15H,19H2,1-2H3
InChIKeyCZFKTXYBQPITGC-UHFFFAOYSA-N
MW321.28 g/mol
LogP2.63
Rot. Bonds4

About methyl 3-amino-4-cyano-1-[2-(difluoromethoxy)-5-methylphenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[2-(difluoromethoxy)-5-methylphenyl]pyrrole-2-carboxylate (PubChem CID 168547865) has the molecular formula C15H13F2N3O3 and a molecular weight of 321.28 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[2-(difluoromethoxy)-5-methylphenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[2-(difluoromethoxy)-5-methylphenyl]pyrrole-2-carboxylate
PubChem CID168547865
Molecular FormulaC15H13F2N3O3
Molecular Weight321.28 g/mol
Exact Mass321.09
IUPAC Namemethyl 3-amino-4-cyano-1-[2-(difluoromethoxy)-5-methylphenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(C)ccc1OC(F)F
InChIInChI=1S/C15H13F2N3O3/c1-8-3-4-11(23-15(16)17)10(5-8)20-7-9(6-18)12(19)13(20)14(21)22-2/h3-5,7,15H,19H2,1-2H3
InChIKeyCZFKTXYBQPITGC-UHFFFAOYSA-N
XLogP2.63
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-amino-1-[2-bromo-4-(difluoromethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546118
methyl 3-amino-4-cyano-1-[5-(difluoromethoxy)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168548046
methyl 3-amino-1-[3-chloro-2-(difluoromethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168550448
methyl 3-amino-4-cyano-1-[3-(difluoromethoxy)-5-fluorophenyl]pyrrole-2-carboxylate
CID 168549999
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-4-cyano-1-(4-cyano-2-fluorophenyl)pyrrole-2-carboxylate
CID 168550111
methyl 3-amino-4-cyano-1-(2,4-dimethoxyphenyl)pyrrole-2-carboxylate
CID 168550143
methyl 3-amino-1-(5-chloro-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168511754
methyl 3-amino-4-cyano-1-(2-fluoro-5-hydroxyphenyl)pyrrole-2-carboxylate
CID 168545847
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
methyl 3-amino-1-[5-carbamoyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547496

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[2-(difluoromethoxy)-5-methylphenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[2-(difluoromethoxy)-5-methylphenyl]pyrrole-2-carboxylate (CID 168547865) is methyl 3-amino-4-cyano-1-[2-(difluoromethoxy)-5-methylphenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[2-(difluoromethoxy)-5-methylphenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[2-(difluoromethoxy)-5-methylphenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cc(C)ccc1OC(F)F.
What is the InChIKey of methyl 3-amino-4-cyano-1-[2-(difluoromethoxy)-5-methylphenyl]pyrrole-2-carboxylate?
The InChIKey is CZFKTXYBQPITGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O3/c1-8-3-4-11(23-15(16)17)10(5-8)20-7-9(6-18)12(19)13(20)14(21)22-2/h3-5,7,15H,19H2,1-2H3.
What are the key properties of methyl 3-amino-4-cyano-1-[2-(difluoromethoxy)-5-methylphenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[2-(difluoromethoxy)-5-methylphenyl]pyrrole-2-carboxylate has a molecular weight of 321.28 g/mol, XLogP of 2.63, 4 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-(difluoromethoxy)-5-methylphenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168547865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).