6-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid

C23H19F4N5O3 — CID 90310919

IUPAC6-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(COc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H18FN5O.C2HF3O2/c22-20-17(18-10-26-19(24)11-25-18)8-7-16(13-3-1-4-13)21(20)28-12-15-6-2-5-14(9-23)27-15;3-2(4,5)1(6)7/h2,5-8,10-11,13H,1,3-4,12H2,(H2,24,26);(H,6,7)
InChIKeyQBJKEMYNSVJLSF-UHFFFAOYSA-N
MW489.43 g/mol
LogP4.61
Rot. Bonds5

About 6-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid

6-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 90310919) has the molecular formula C23H19F4N5O3 and a molecular weight of 489.43 g/mol. Its IUPAC name is 6-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID90310919
Molecular FormulaC23H19F4N5O3
Molecular Weight489.43 g/mol
Exact Mass489.14
IUPAC Name6-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(COc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H18FN5O.C2HF3O2/c22-20-17(18-10-26-19(24)11-25-18)8-7-16(13-3-1-4-13)21(20)28-12-15-6-2-5-14(9-23)27-15;3-2(4,5)1(6)7/h2,5-8,10-11,13H,1,3-4,12H2,(H2,24,26);(H,6,7)
InChIKeyQBJKEMYNSVJLSF-UHFFFAOYSA-N
XLogP4.61
TPSA135.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.43
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid (CID 90310919) is 6-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1cccc(COc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is QBJKEMYNSVJLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O.C2HF3O2/c22-20-17(18-10-26-19(24)11-25-18)8-7-16(13-3-1-4-13)21(20)28-12-15-6-2-5-14(9-23)27-15;3-2(4,5)1(6)7/h2,5-8,10-11,13H,1,3-4,12H2,(H2,24,26);(H,6,7).
What are the key properties of 6-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid?
6-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 489.43 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90310919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).