methyl 3-amino-4-cyano-1-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrole-2-carboxylate

C17H11F3N4O2S — CID 168547819

IUPACmethyl 3-amino-4-cyano-1-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cccc(-c2csc(C(F)(F)F)n2)c1
InChIInChI=1S/C17H11F3N4O2S/c1-26-15(25)14-13(22)10(6-21)7-24(14)11-4-2-3-9(5-11)12-8-27-16(23-12)17(18,19)20/h2-5,7-8H,22H2,1H3
InChIKeyFZJLVZFACUGTLT-UHFFFAOYSA-N
MW392.36 g/mol
LogP3.86
Rot. Bonds3

About methyl 3-amino-4-cyano-1-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrole-2-carboxylate (PubChem CID 168547819) has the molecular formula C17H11F3N4O2S and a molecular weight of 392.36 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrole-2-carboxylate
PubChem CID168547819
Molecular FormulaC17H11F3N4O2S
Molecular Weight392.36 g/mol
Exact Mass392.06
IUPAC Namemethyl 3-amino-4-cyano-1-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cccc(-c2csc(C(F)(F)F)n2)c1
InChIInChI=1S/C17H11F3N4O2S/c1-26-15(25)14-13(22)10(6-21)7-24(14)11-4-2-3-9(5-11)12-8-27-16(23-12)17(18,19)20/h2-5,7-8H,22H2,1H3
InChIKeyFZJLVZFACUGTLT-UHFFFAOYSA-N
XLogP3.86
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-amino-4-cyano-1-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-amino-4-cyano-1-[3-(6-methoxy-2-pyridinyl)phenyl]pyrrole-2-carboxylate
CID 168547232
methyl 3-amino-4-cyano-1-[3-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168546775
methyl 3-amino-4-cyano-1-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]pyrrole-2-carboxylate
CID 168549136
methyl 3-amino-4-cyano-1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547668
methyl 3-amino-4-cyano-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168547100
methyl 3-amino-1-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168548857
methyl 3-amino-4-cyano-1-[3-(1H-imidazol-5-yl)phenyl]pyrrole-2-carboxylate
CID 168546967
methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168550440
methyl 3-amino-4-cyano-1-[3-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate
CID 168548037
methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate
CID 168550299
methyl 3-amino-4-cyano-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyrrole-2-carboxylate
CID 168550351
methyl 3-amino-1-[4-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168511789

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrole-2-carboxylate (CID 168547819) is methyl 3-amino-4-cyano-1-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cccc(-c2csc(C(F)(F)F)n2)c1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrole-2-carboxylate?
The InChIKey is FZJLVZFACUGTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O2S/c1-26-15(25)14-13(22)10(6-21)7-24(14)11-4-2-3-9(5-11)12-8-27-16(23-12)17(18,19)20/h2-5,7-8H,22H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrole-2-carboxylate has a molecular weight of 392.36 g/mol, XLogP of 3.86, 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-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168547819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).