methyl 3-amino-1-[5-carbamoyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate

C16H13F3N4O4 — CID 168547496

IUPACmethyl 3-amino-1-[5-carbamoyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(C(N)=O)ccc1OCC(F)(F)F
InChIInChI=1S/C16H13F3N4O4/c1-26-15(25)13-12(21)9(5-20)6-23(13)10-4-8(14(22)24)2-3-11(10)27-7-16(17,18)19/h2-4,6H,7,21H2,1H3,(H2,22,24)
InChIKeyYNDYKPJOAFZPBT-UHFFFAOYSA-N
MW382.30 g/mol
LogP1.76
Rot. Bonds5

About methyl 3-amino-1-[5-carbamoyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-[5-carbamoyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate (PubChem CID 168547496) has the molecular formula C16H13F3N4O4 and a molecular weight of 382.30 g/mol. Its IUPAC name is methyl 3-amino-1-[5-carbamoyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-[5-carbamoyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
PubChem CID168547496
Molecular FormulaC16H13F3N4O4
Molecular Weight382.30 g/mol
Exact Mass382.09
IUPAC Namemethyl 3-amino-1-[5-carbamoyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(C(N)=O)ccc1OCC(F)(F)F
InChIInChI=1S/C16H13F3N4O4/c1-26-15(25)13-12(21)9(5-20)6-23(13)10-4-8(14(22)24)2-3-11(10)27-7-16(17,18)19/h2-4,6H,7,21H2,1H3,(H2,22,24)
InChIKeyYNDYKPJOAFZPBT-UHFFFAOYSA-N
XLogP1.76
TPSA133.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-1-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168549255
methyl 3-amino-1-(5-carbamoyl-2-fluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168546522
methyl 3-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168511777
methyl 3-amino-4-cyano-1-[5-(difluoromethoxy)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168548046
methyl 3-amino-4-cyano-1-[2-(difluoromethoxy)-5-methylphenyl]pyrrole-2-carboxylate
CID 168547865
methyl 3-amino-4-cyano-1-[4-cyano-2-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate
CID 168546362
methyl 3-amino-1-(3-carbamoyl-5-fluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168547122
methyl 3-amino-4-cyano-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168545799
methyl 1-[4-acetamido-2-(trifluoromethyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate
CID 168549309
methyl 3-amino-1-[2-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168545946
methyl 3-amino-1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168550315
methyl 3-amino-1-(2-bromo-4-methoxycarbonylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168545783

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-[5-carbamoyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-[5-carbamoyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate (CID 168547496) is methyl 3-amino-1-[5-carbamoyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-[5-carbamoyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-[5-carbamoyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cc(C(N)=O)ccc1OCC(F)(F)F.
What is the InChIKey of methyl 3-amino-1-[5-carbamoyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate?
The InChIKey is YNDYKPJOAFZPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O4/c1-26-15(25)13-12(21)9(5-20)6-23(13)10-4-8(14(22)24)2-3-11(10)27-7-16(17,18)19/h2-4,6H,7,21H2,1H3,(H2,22,24).
What are the key properties of methyl 3-amino-1-[5-carbamoyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-[5-carbamoyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate has a molecular weight of 382.30 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-[5-carbamoyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168547496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).