methyl 3-amino-1-(2-bromo-4-tert-butyl-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate

C17H17BrFN3O2 — CID 168548153

IUPACmethyl 3-amino-1-(2-bromo-4-tert-butyl-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1c(F)cc(C(C)(C)C)cc1Br
InChIInChI=1S/C17H17BrFN3O2/c1-17(2,3)10-5-11(18)14(12(19)6-10)22-8-9(7-20)13(21)15(22)16(23)24-4/h5-6,8H,21H2,1-4H3
InChIKeySEFUPFAQXJHJOU-UHFFFAOYSA-N
MW394.24 g/mol
LogP3.92
Rot. Bonds2

About methyl 3-amino-1-(2-bromo-4-tert-butyl-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-(2-bromo-4-tert-butyl-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate (PubChem CID 168548153) has the molecular formula C17H17BrFN3O2 and a molecular weight of 394.24 g/mol. Its IUPAC name is methyl 3-amino-1-(2-bromo-4-tert-butyl-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-(2-bromo-4-tert-butyl-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate
PubChem CID168548153
Molecular FormulaC17H17BrFN3O2
Molecular Weight394.24 g/mol
Exact Mass393.05
IUPAC Namemethyl 3-amino-1-(2-bromo-4-tert-butyl-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1c(F)cc(C(C)(C)C)cc1Br
InChIInChI=1S/C17H17BrFN3O2/c1-17(2,3)10-5-11(18)14(12(19)6-10)22-8-9(7-20)13(21)15(22)16(23)24-4/h5-6,8H,21H2,1-4H3
InChIKeySEFUPFAQXJHJOU-UHFFFAOYSA-N
XLogP3.92
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-fluoro-6-(methylamino)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168550122
methyl 3-amino-4-cyano-1-[2,4-dibromo-6-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168511776
methyl 3-amino-1-[2-bromo-3-fluoro-5-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547682
methyl 3-amino-4-cyano-1-(4-ethoxycarbonyl-2,6-difluorophenyl)pyrrole-2-carboxylate
CID 168546482
methyl 3-amino-1-[2-bromo-6-nitro-4-(trifluoromethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546196
methyl 3-amino-1-(2-bromo-4-methoxy-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168546397
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-4-cyano-1-(2,6-dichloro-4-fluorophenyl)pyrrole-2-carboxylate
CID 168545878
methyl 3-amino-4-cyano-1-(2,6-dibromo-4-butylphenyl)pyrrole-2-carboxylate
CID 168545894

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-(2-bromo-4-tert-butyl-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-(2-bromo-4-tert-butyl-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate (CID 168548153) is methyl 3-amino-1-(2-bromo-4-tert-butyl-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-(2-bromo-4-tert-butyl-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-(2-bromo-4-tert-butyl-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1c(F)cc(C(C)(C)C)cc1Br.
What is the InChIKey of methyl 3-amino-1-(2-bromo-4-tert-butyl-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate?
The InChIKey is SEFUPFAQXJHJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN3O2/c1-17(2,3)10-5-11(18)14(12(19)6-10)22-8-9(7-20)13(21)15(22)16(23)24-4/h5-6,8H,21H2,1-4H3.
What are the key properties of methyl 3-amino-1-(2-bromo-4-tert-butyl-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-(2-bromo-4-tert-butyl-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate has a molecular weight of 394.24 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-(2-bromo-4-tert-butyl-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168548153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).