methyl 3-amino-1-[4-bromo-2-fluoro-6-(methylamino)phenyl]-4-cyanopyrrole-2-carboxylate

C14H12BrFN4O2 — CID 168550122

IUPACmethyl 3-amino-1-[4-bromo-2-fluoro-6-(methylamino)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCNc1cc(Br)cc(F)c1-n1cc(C#N)c(N)c1C(=O)OC
InChIInChI=1S/C14H12BrFN4O2/c1-19-10-4-8(15)3-9(16)12(10)20-6-7(5-17)11(18)13(20)14(21)22-2/h3-4,6,19H,18H2,1-2H3
InChIKeySXEZAEOXNHFZDS-UHFFFAOYSA-N
MW367.18 g/mol
LogP2.66
Rot. Bonds3

About methyl 3-amino-1-[4-bromo-2-fluoro-6-(methylamino)phenyl]-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-[4-bromo-2-fluoro-6-(methylamino)phenyl]-4-cyanopyrrole-2-carboxylate (PubChem CID 168550122) has the molecular formula C14H12BrFN4O2 and a molecular weight of 367.18 g/mol. Its IUPAC name is methyl 3-amino-1-[4-bromo-2-fluoro-6-(methylamino)phenyl]-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-[4-bromo-2-fluoro-6-(methylamino)phenyl]-4-cyanopyrrole-2-carboxylate
PubChem CID168550122
Molecular FormulaC14H12BrFN4O2
Molecular Weight367.18 g/mol
Exact Mass366.01
IUPAC Namemethyl 3-amino-1-[4-bromo-2-fluoro-6-(methylamino)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCNc1cc(Br)cc(F)c1-n1cc(C#N)c(N)c1C(=O)OC
InChIInChI=1S/C14H12BrFN4O2/c1-19-10-4-8(15)3-9(16)12(10)20-6-7(5-17)11(18)13(20)14(21)22-2/h3-4,6,19H,18H2,1-2H3
InChIKeySXEZAEOXNHFZDS-UHFFFAOYSA-N
XLogP2.66
TPSA93.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.18
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-amino-4-cyano-1-(2,4-dibromo-6-fluorophenyl)pyrrole-2-carboxylate
CID 168511788
methyl 3-amino-4-cyano-1-(2,4-dibromo-3,6-difluorophenyl)pyrrole-2-carboxylate
CID 168546365
methyl 3-amino-1-(4-bromo-2,6-diiodophenyl)-4-cyanopyrrole-2-carboxylate
CID 168547159
methyl 3-amino-1-(4-bromo-2,6-dichlorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545635
methyl 3-amino-1-(4-bromo-2,6-diethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168545901
methyl 3-amino-1-(2-bromo-4-tert-butyl-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168548153
methyl 3-amino-4-cyano-1-(4-ethoxycarbonyl-2,6-difluorophenyl)pyrrole-2-carboxylate
CID 168546482
methyl 3-amino-4-cyano-1-[2,4-dibromo-6-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168511776
methyl 3-amino-4-cyano-1-(2,6-dichloro-4-fluorophenyl)pyrrole-2-carboxylate
CID 168545878
methyl 3-amino-4-cyano-1-(2,4-dibromo-6-ethoxycarbonylphenyl)pyrrole-2-carboxylate
CID 168546975
methyl 3-amino-1-(5-chloro-2,3-difluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168550243
methyl 3-amino-1-(2-chloro-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545638

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-[4-bromo-2-fluoro-6-(methylamino)phenyl]-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-[4-bromo-2-fluoro-6-(methylamino)phenyl]-4-cyanopyrrole-2-carboxylate (CID 168550122) is methyl 3-amino-1-[4-bromo-2-fluoro-6-(methylamino)phenyl]-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-[4-bromo-2-fluoro-6-(methylamino)phenyl]-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-[4-bromo-2-fluoro-6-(methylamino)phenyl]-4-cyanopyrrole-2-carboxylate is CNc1cc(Br)cc(F)c1-n1cc(C#N)c(N)c1C(=O)OC.
What is the InChIKey of methyl 3-amino-1-[4-bromo-2-fluoro-6-(methylamino)phenyl]-4-cyanopyrrole-2-carboxylate?
The InChIKey is SXEZAEOXNHFZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN4O2/c1-19-10-4-8(15)3-9(16)12(10)20-6-7(5-17)11(18)13(20)14(21)22-2/h3-4,6,19H,18H2,1-2H3.
What are the key properties of methyl 3-amino-1-[4-bromo-2-fluoro-6-(methylamino)phenyl]-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-[4-bromo-2-fluoro-6-(methylamino)phenyl]-4-cyanopyrrole-2-carboxylate has a molecular weight of 367.18 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-[4-bromo-2-fluoro-6-(methylamino)phenyl]-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168550122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).