2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[4-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazine

C23H20F3N3O2 — CID 73055367

IUPAC2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[4-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazine
SMILESCOc1cc(CCc2cnc3[nH]c(-c4ccc(C(F)(F)F)cc4)cc3n2)cc(OC)c1
InChIInChI=1S/C23H20F3N3O2/c1-30-18-9-14(10-19(11-18)31-2)3-8-17-13-27-22-21(28-17)12-20(29-22)15-4-6-16(7-5-15)23(24,25)26/h4-7,9-13H,3,8H2,1-2H3,(H,27,29)
InChIKeyNFBJDTDBPBKXCM-UHFFFAOYSA-N
MW427.43 g/mol
LogP5.45
Rot. Bonds6

About 2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[4-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazine

2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[4-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazine (PubChem CID 73055367) has the molecular formula C23H20F3N3O2 and a molecular weight of 427.43 g/mol. Its IUPAC name is 2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[4-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Name2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[4-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazine
PubChem CID73055367
Molecular FormulaC23H20F3N3O2
Molecular Weight427.43 g/mol
Exact Mass427.15
IUPAC Name2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[4-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazine
SMILESCOc1cc(CCc2cnc3[nH]c(-c4ccc(C(F)(F)F)cc4)cc3n2)cc(OC)c1
InChIInChI=1S/C23H20F3N3O2/c1-30-18-9-14(10-19(11-18)31-2)3-8-17-13-27-22-21(28-17)12-20(29-22)15-4-6-16(7-5-15)23(24,25)26/h4-7,9-13H,3,8H2,1-2H3,(H,27,29)
InChIKeyNFBJDTDBPBKXCM-UHFFFAOYSA-N
XLogP5.45
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.43
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[4-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazine?
The IUPAC name of 2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[4-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazine (CID 73055367) is 2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[4-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazine.
What is the SMILES notation for 2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[4-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazine?
The canonical SMILES for 2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[4-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazine is COc1cc(CCc2cnc3[nH]c(-c4ccc(C(F)(F)F)cc4)cc3n2)cc(OC)c1.
What is the InChIKey of 2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[4-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazine?
The InChIKey is NFBJDTDBPBKXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O2/c1-30-18-9-14(10-19(11-18)31-2)3-8-17-13-27-22-21(28-17)12-20(29-22)15-4-6-16(7-5-15)23(24,25)26/h4-7,9-13H,3,8H2,1-2H3,(H,27,29).
What are the key properties of 2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[4-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazine?
2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[4-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazine has a molecular weight of 427.43 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethoxyphenyl)ethyl]-6-[4-(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 73055367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).