1-[3-methoxy-4-(2-methyl-3-pyridinyl)phenoxy]pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid

C22H18F3N3O4 — CID 162321366

IUPAC1-[3-methoxy-4-(2-methyl-3-pyridinyl)phenoxy]pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(Oc2nccn3cccc23)ccc1-c1cccnc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C20H17N3O2.C2HF3O2/c1-14-16(5-3-9-21-14)17-8-7-15(13-19(17)24-2)25-20-18-6-4-11-23(18)12-10-22-20;3-2(4,5)1(6)7/h3-13H,1-2H3;(H,6,7)
InChIKeyQFUHWYUSFBGYFE-UHFFFAOYSA-N
MW445.40 g/mol
LogP5.14
Rot. Bonds4

About 1-[3-methoxy-4-(2-methyl-3-pyridinyl)phenoxy]pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid

1-[3-methoxy-4-(2-methyl-3-pyridinyl)phenoxy]pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid (PubChem CID 162321366) has the molecular formula C22H18F3N3O4 and a molecular weight of 445.40 g/mol. Its IUPAC name is 1-[3-methoxy-4-(2-methyl-3-pyridinyl)phenoxy]pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-methoxy-4-(2-methyl-3-pyridinyl)phenoxy]pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
PubChem CID162321366
Molecular FormulaC22H18F3N3O4
Molecular Weight445.40 g/mol
Exact Mass445.12
IUPAC Name1-[3-methoxy-4-(2-methyl-3-pyridinyl)phenoxy]pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(Oc2nccn3cccc23)ccc1-c1cccnc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C20H17N3O2.C2HF3O2/c1-14-16(5-3-9-21-14)17-8-7-15(13-19(17)24-2)25-20-18-6-4-11-23(18)12-10-22-20;3-2(4,5)1(6)7/h3-13H,1-2H3;(H,6,7)
InChIKeyQFUHWYUSFBGYFE-UHFFFAOYSA-N
XLogP5.14
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.40
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-(2-methyl-3-pyridinyl)phenoxy]pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-methoxy-4-(2-methyl-3-pyridinyl)phenoxy]pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid (CID 162321366) is 1-[3-methoxy-4-(2-methyl-3-pyridinyl)phenoxy]pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-methoxy-4-(2-methyl-3-pyridinyl)phenoxy]pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-methoxy-4-(2-methyl-3-pyridinyl)phenoxy]pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid is COc1cc(Oc2nccn3cccc23)ccc1-c1cccnc1C.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-methoxy-4-(2-methyl-3-pyridinyl)phenoxy]pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The InChIKey is QFUHWYUSFBGYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2.C2HF3O2/c1-14-16(5-3-9-21-14)17-8-7-15(13-19(17)24-2)25-20-18-6-4-11-23(18)12-10-22-20;3-2(4,5)1(6)7/h3-13H,1-2H3;(H,6,7).
What are the key properties of 1-[3-methoxy-4-(2-methyl-3-pyridinyl)phenoxy]pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
1-[3-methoxy-4-(2-methyl-3-pyridinyl)phenoxy]pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid has a molecular weight of 445.40 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-(2-methyl-3-pyridinyl)phenoxy]pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162321366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).