methyl 3-amino-4-cyano-1-[2-(1-phenylethylamino)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate

C22H19F3N4O2 — CID 168547494

IUPACmethyl 3-amino-4-cyano-1-[2-(1-phenylethylamino)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(C(F)(F)F)ccc1NC(C)c1ccccc1
InChIInChI=1S/C22H19F3N4O2/c1-13(14-6-4-3-5-7-14)28-17-9-8-16(22(23,24)25)10-18(17)29-12-15(11-26)19(27)20(29)21(30)31-2/h3-10,12-13,28H,27H2,1-2H3
InChIKeyAAVUWIJUFTTZPK-UHFFFAOYSA-N
MW428.41 g/mol
LogP4.91
Rot. Bonds5

About methyl 3-amino-4-cyano-1-[2-(1-phenylethylamino)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[2-(1-phenylethylamino)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate (PubChem CID 168547494) has the molecular formula C22H19F3N4O2 and a molecular weight of 428.41 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[2-(1-phenylethylamino)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[2-(1-phenylethylamino)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
PubChem CID168547494
Molecular FormulaC22H19F3N4O2
Molecular Weight428.41 g/mol
Exact Mass428.15
IUPAC Namemethyl 3-amino-4-cyano-1-[2-(1-phenylethylamino)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(C(F)(F)F)ccc1NC(C)c1ccccc1
InChIInChI=1S/C22H19F3N4O2/c1-13(14-6-4-3-5-7-14)28-17-9-8-16(22(23,24)25)10-18(17)29-12-15(11-26)19(27)20(29)21(30)31-2/h3-10,12-13,28H,27H2,1-2H3
InChIKeyAAVUWIJUFTTZPK-UHFFFAOYSA-N
XLogP4.91
TPSA93.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[2-(1-phenylethylamino)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[2-(1-phenylethylamino)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate (CID 168547494) is methyl 3-amino-4-cyano-1-[2-(1-phenylethylamino)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[2-(1-phenylethylamino)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[2-(1-phenylethylamino)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cc(C(F)(F)F)ccc1NC(C)c1ccccc1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[2-(1-phenylethylamino)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
The InChIKey is AAVUWIJUFTTZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O2/c1-13(14-6-4-3-5-7-14)28-17-9-8-16(22(23,24)25)10-18(17)29-12-15(11-26)19(27)20(29)21(30)31-2/h3-10,12-13,28H,27H2,1-2H3.
What are the key properties of methyl 3-amino-4-cyano-1-[2-(1-phenylethylamino)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[2-(1-phenylethylamino)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate has a molecular weight of 428.41 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[2-(1-phenylethylamino)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168547494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).