2-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,3-b]pyrazine

C21H24F3N3O2 — CID 11418344

IUPAC2-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,3-b]pyrazine
SMILESCCC(CC)n1cc(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)nc21
InChIInChI=1S/C21H24F3N3O2/c1-6-14(7-2)27-11-12(3)18-20(27)25-13(4)19(26-18)16-9-8-15(10-17(16)28-5)29-21(22,23)24/h8-11,14H,6-7H2,1-5H3
InChIKeyRBOSKUKWORZETB-UHFFFAOYSA-N
MW407.44 g/mol
LogP5.98
Rot. Bonds6

About 2-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,3-b]pyrazine

2-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,3-b]pyrazine (PubChem CID 11418344) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is 2-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Name2-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,3-b]pyrazine
PubChem CID11418344
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Name2-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,3-b]pyrazine
SMILESCCC(CC)n1cc(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)nc21
InChIInChI=1S/C21H24F3N3O2/c1-6-14(7-2)27-11-12(3)18-20(27)25-13(4)19(26-18)16-9-8-15(10-17(16)28-5)29-21(22,23)24/h8-11,14H,6-7H2,1-5H3
InChIKeyRBOSKUKWORZETB-UHFFFAOYSA-N
XLogP5.98
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.44
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,3-b]pyrazine?
The IUPAC name of 2-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,3-b]pyrazine (CID 11418344) is 2-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,3-b]pyrazine.
What is the SMILES notation for 2-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,3-b]pyrazine?
The canonical SMILES for 2-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,3-b]pyrazine is CCC(CC)n1cc(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)nc21.
What is the InChIKey of 2-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,3-b]pyrazine?
The InChIKey is RBOSKUKWORZETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O2/c1-6-14(7-2)27-11-12(3)18-20(27)25-13(4)19(26-18)16-9-8-15(10-17(16)28-5)29-21(22,23)24/h8-11,14H,6-7H2,1-5H3.
What are the key properties of 2-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,3-b]pyrazine?
2-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,3-b]pyrazine has a molecular weight of 407.44 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 11418344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).