6-amino-2-ethenyl-5-(3-hydroxy-2,6-dimethylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

C18H16F3N5O2 — CID 156869538

IUPAC6-amino-2-ethenyl-5-(3-hydroxy-2,6-dimethylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=Cc1nc2c(C(N)=O)c(N)n(-c3c(C)ccc(O)c3C)c2nc1C(F)(F)F
InChIInChI=1S/C18H16F3N5O2/c1-4-9-14(18(19,20)21)25-17-12(24-9)11(16(23)28)15(22)26(17)13-7(2)5-6-10(27)8(13)3/h4-6,27H,1,22H2,2-3H3,(H2,23,28)
InChIKeyHTWCVBBFJIHIFM-UHFFFAOYSA-N
MW391.35 g/mol
LogP3.09
Rot. Bonds3

About 6-amino-2-ethenyl-5-(3-hydroxy-2,6-dimethylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

6-amino-2-ethenyl-5-(3-hydroxy-2,6-dimethylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 156869538) has the molecular formula C18H16F3N5O2 and a molecular weight of 391.35 g/mol. Its IUPAC name is 6-amino-2-ethenyl-5-(3-hydroxy-2,6-dimethylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name6-amino-2-ethenyl-5-(3-hydroxy-2,6-dimethylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID156869538
Molecular FormulaC18H16F3N5O2
Molecular Weight391.35 g/mol
Exact Mass391.13
IUPAC Name6-amino-2-ethenyl-5-(3-hydroxy-2,6-dimethylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=Cc1nc2c(C(N)=O)c(N)n(-c3c(C)ccc(O)c3C)c2nc1C(F)(F)F
InChIInChI=1S/C18H16F3N5O2/c1-4-9-14(18(19,20)21)25-17-12(24-9)11(16(23)28)15(22)26(17)13-7(2)5-6-10(27)8(13)3/h4-6,27H,1,22H2,2-3H3,(H2,23,28)
InChIKeyHTWCVBBFJIHIFM-UHFFFAOYSA-N
XLogP3.09
TPSA120.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-ethenyl-5-(3-hydroxy-2,6-dimethylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 6-amino-2-ethenyl-5-(3-hydroxy-2,6-dimethylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 156869538) is 6-amino-2-ethenyl-5-(3-hydroxy-2,6-dimethylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 6-amino-2-ethenyl-5-(3-hydroxy-2,6-dimethylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 6-amino-2-ethenyl-5-(3-hydroxy-2,6-dimethylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is C=Cc1nc2c(C(N)=O)c(N)n(-c3c(C)ccc(O)c3C)c2nc1C(F)(F)F.
What is the InChIKey of 6-amino-2-ethenyl-5-(3-hydroxy-2,6-dimethylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is HTWCVBBFJIHIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2/c1-4-9-14(18(19,20)21)25-17-12(24-9)11(16(23)28)15(22)26(17)13-7(2)5-6-10(27)8(13)3/h4-6,27H,1,22H2,2-3H3,(H2,23,28).
What are the key properties of 6-amino-2-ethenyl-5-(3-hydroxy-2,6-dimethylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
6-amino-2-ethenyl-5-(3-hydroxy-2,6-dimethylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 391.35 g/mol, XLogP of 3.09, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-ethenyl-5-(3-hydroxy-2,6-dimethylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 156869538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).