methyl 1-[4-acetamido-2-(trifluoromethyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate

C16H13F3N4O3 — CID 168549309

IUPACmethyl 1-[4-acetamido-2-(trifluoromethyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(NC(C)=O)cc1C(F)(F)F
InChIInChI=1S/C16H13F3N4O3/c1-8(24)22-10-3-4-12(11(5-10)16(17,18)19)23-7-9(6-20)13(21)14(23)15(25)26-2/h3-5,7H,21H2,1-2H3,(H,22,24)
InChIKeyODYWWLBALPPAOK-UHFFFAOYSA-N
MW366.30 g/mol
LogP2.69
Rot. Bonds3

About methyl 1-[4-acetamido-2-(trifluoromethyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate

methyl 1-[4-acetamido-2-(trifluoromethyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate (PubChem CID 168549309) has the molecular formula C16H13F3N4O3 and a molecular weight of 366.30 g/mol. Its IUPAC name is methyl 1-[4-acetamido-2-(trifluoromethyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-acetamido-2-(trifluoromethyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate
PubChem CID168549309
Molecular FormulaC16H13F3N4O3
Molecular Weight366.30 g/mol
Exact Mass366.09
IUPAC Namemethyl 1-[4-acetamido-2-(trifluoromethyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(NC(C)=O)cc1C(F)(F)F
InChIInChI=1S/C16H13F3N4O3/c1-8(24)22-10-3-4-12(11(5-10)16(17,18)19)23-7-9(6-20)13(21)14(23)15(25)26-2/h3-5,7H,21H2,1-2H3,(H,22,24)
InChIKeyODYWWLBALPPAOK-UHFFFAOYSA-N
XLogP2.69
TPSA110.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-amino-4-cyano-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168545799
methyl 3-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168511777
methyl 3-amino-1-[2-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168545946
methyl 3-amino-4-cyano-1-[5-(difluoromethoxy)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168548046
methyl 3-amino-1-[2-chloro-5-methoxy-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168550282
methyl 3-amino-1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168550315
methyl 3-amino-1-[4-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168511789
2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-(trifluoromethoxy)benzoic acid
CID 168545984
methyl 3-amino-4-cyano-1-[4-cyano-2-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate
CID 168546362
methyl 1-(2-acetamido-4,5-dimethylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168546533
methyl 3-amino-4-cyano-1-(4-cyano-2-fluorophenyl)pyrrole-2-carboxylate
CID 168550111
methyl 3-amino-4-cyano-1-(2,3,4-trichlorophenyl)pyrrole-2-carboxylate
CID 168546160

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-acetamido-2-(trifluoromethyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 1-[4-acetamido-2-(trifluoromethyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate (CID 168549309) is methyl 1-[4-acetamido-2-(trifluoromethyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[4-acetamido-2-(trifluoromethyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[4-acetamido-2-(trifluoromethyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(NC(C)=O)cc1C(F)(F)F.
What is the InChIKey of methyl 1-[4-acetamido-2-(trifluoromethyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate?
The InChIKey is ODYWWLBALPPAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O3/c1-8(24)22-10-3-4-12(11(5-10)16(17,18)19)23-7-9(6-20)13(21)14(23)15(25)26-2/h3-5,7H,21H2,1-2H3,(H,22,24).
What are the key properties of methyl 1-[4-acetamido-2-(trifluoromethyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate?
methyl 1-[4-acetamido-2-(trifluoromethyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate has a molecular weight of 366.30 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-acetamido-2-(trifluoromethyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168549309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).