4-[6-(4-ethylpiperidin-1-yl)-3-(6-fluoro-1-methylbenzimidazol-5-yl)pyrazin-2-yl]-2-fluorobenzonitrile

C26H24F2N6 — CID 147695599

IUPAC4-[6-(4-ethylpiperidin-1-yl)-3-(6-fluoro-1-methylbenzimidazol-5-yl)pyrazin-2-yl]-2-fluorobenzonitrile
SMILESCCC1CCN(c2cnc(-c3cc4ncn(C)c4cc3F)c(-c3ccc(C#N)c(F)c3)n2)CC1
InChIInChI=1S/C26H24F2N6/c1-3-16-6-8-34(9-7-16)24-14-30-26(19-11-22-23(12-21(19)28)33(2)15-31-22)25(32-24)17-4-5-18(13-29)20(27)10-17/h4-5,10-12,14-16H,3,6-9H2,1-2H3
InChIKeyGRVKGQNJIYZCNY-UHFFFAOYSA-N
MW458.52 g/mol
LogP5.47
Rot. Bonds4

About 4-[6-(4-ethylpiperidin-1-yl)-3-(6-fluoro-1-methylbenzimidazol-5-yl)pyrazin-2-yl]-2-fluorobenzonitrile

4-[6-(4-ethylpiperidin-1-yl)-3-(6-fluoro-1-methylbenzimidazol-5-yl)pyrazin-2-yl]-2-fluorobenzonitrile (PubChem CID 147695599) has the molecular formula C26H24F2N6 and a molecular weight of 458.52 g/mol. Its IUPAC name is 4-[6-(4-ethylpiperidin-1-yl)-3-(6-fluoro-1-methylbenzimidazol-5-yl)pyrazin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[6-(4-ethylpiperidin-1-yl)-3-(6-fluoro-1-methylbenzimidazol-5-yl)pyrazin-2-yl]-2-fluorobenzonitrile
PubChem CID147695599
Molecular FormulaC26H24F2N6
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name4-[6-(4-ethylpiperidin-1-yl)-3-(6-fluoro-1-methylbenzimidazol-5-yl)pyrazin-2-yl]-2-fluorobenzonitrile
SMILESCCC1CCN(c2cnc(-c3cc4ncn(C)c4cc3F)c(-c3ccc(C#N)c(F)c3)n2)CC1
InChIInChI=1S/C26H24F2N6/c1-3-16-6-8-34(9-7-16)24-14-30-26(19-11-22-23(12-21(19)28)33(2)15-31-22)25(32-24)17-4-5-18(13-29)20(27)10-17/h4-5,10-12,14-16H,3,6-9H2,1-2H3
InChIKeyGRVKGQNJIYZCNY-UHFFFAOYSA-N
XLogP5.47
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-ethylpiperidin-1-yl)-3-(6-fluoro-1-methylbenzimidazol-5-yl)pyrazin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[6-(4-ethylpiperidin-1-yl)-3-(6-fluoro-1-methylbenzimidazol-5-yl)pyrazin-2-yl]-2-fluorobenzonitrile (CID 147695599) is 4-[6-(4-ethylpiperidin-1-yl)-3-(6-fluoro-1-methylbenzimidazol-5-yl)pyrazin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[6-(4-ethylpiperidin-1-yl)-3-(6-fluoro-1-methylbenzimidazol-5-yl)pyrazin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[6-(4-ethylpiperidin-1-yl)-3-(6-fluoro-1-methylbenzimidazol-5-yl)pyrazin-2-yl]-2-fluorobenzonitrile is CCC1CCN(c2cnc(-c3cc4ncn(C)c4cc3F)c(-c3ccc(C#N)c(F)c3)n2)CC1.
What is the InChIKey of 4-[6-(4-ethylpiperidin-1-yl)-3-(6-fluoro-1-methylbenzimidazol-5-yl)pyrazin-2-yl]-2-fluorobenzonitrile?
The InChIKey is GRVKGQNJIYZCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N6/c1-3-16-6-8-34(9-7-16)24-14-30-26(19-11-22-23(12-21(19)28)33(2)15-31-22)25(32-24)17-4-5-18(13-29)20(27)10-17/h4-5,10-12,14-16H,3,6-9H2,1-2H3.
What are the key properties of 4-[6-(4-ethylpiperidin-1-yl)-3-(6-fluoro-1-methylbenzimidazol-5-yl)pyrazin-2-yl]-2-fluorobenzonitrile?
4-[6-(4-ethylpiperidin-1-yl)-3-(6-fluoro-1-methylbenzimidazol-5-yl)pyrazin-2-yl]-2-fluorobenzonitrile has a molecular weight of 458.52 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-ethylpiperidin-1-yl)-3-(6-fluoro-1-methylbenzimidazol-5-yl)pyrazin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 147695599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).