4-[3-[6-(dimethylamino)-3-pyridinyl]-6-(4-ethylpiperidin-1-yl)pyrazin-2-yl]-2-fluorobenzonitrile

C25H27FN6 — CID 146814733

IUPAC4-[3-[6-(dimethylamino)-3-pyridinyl]-6-(4-ethylpiperidin-1-yl)pyrazin-2-yl]-2-fluorobenzonitrile
SMILESCCC1CCN(c2cnc(-c3ccc(N(C)C)nc3)c(-c3ccc(C#N)c(F)c3)n2)CC1
InChIInChI=1S/C25H27FN6/c1-4-17-9-11-32(12-10-17)23-16-29-24(20-7-8-22(28-15-20)31(2)3)25(30-23)18-5-6-19(14-27)21(26)13-18/h5-8,13,15-17H,4,9-12H2,1-3H3
InChIKeySAWBENHDLWJYNY-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.91
Rot. Bonds5

About 4-[3-[6-(dimethylamino)-3-pyridinyl]-6-(4-ethylpiperidin-1-yl)pyrazin-2-yl]-2-fluorobenzonitrile

4-[3-[6-(dimethylamino)-3-pyridinyl]-6-(4-ethylpiperidin-1-yl)pyrazin-2-yl]-2-fluorobenzonitrile (PubChem CID 146814733) has the molecular formula C25H27FN6 and a molecular weight of 430.53 g/mol. Its IUPAC name is 4-[3-[6-(dimethylamino)-3-pyridinyl]-6-(4-ethylpiperidin-1-yl)pyrazin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3-[6-(dimethylamino)-3-pyridinyl]-6-(4-ethylpiperidin-1-yl)pyrazin-2-yl]-2-fluorobenzonitrile
PubChem CID146814733
Molecular FormulaC25H27FN6
Molecular Weight430.53 g/mol
Exact Mass430.23
IUPAC Name4-[3-[6-(dimethylamino)-3-pyridinyl]-6-(4-ethylpiperidin-1-yl)pyrazin-2-yl]-2-fluorobenzonitrile
SMILESCCC1CCN(c2cnc(-c3ccc(N(C)C)nc3)c(-c3ccc(C#N)c(F)c3)n2)CC1
InChIInChI=1S/C25H27FN6/c1-4-17-9-11-32(12-10-17)23-16-29-24(20-7-8-22(28-15-20)31(2)3)25(30-23)18-5-6-19(14-27)21(26)13-18/h5-8,13,15-17H,4,9-12H2,1-3H3
InChIKeySAWBENHDLWJYNY-UHFFFAOYSA-N
XLogP4.91
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-(dimethylamino)-3-pyridinyl]-6-(4-ethylpiperidin-1-yl)pyrazin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[3-[6-(dimethylamino)-3-pyridinyl]-6-(4-ethylpiperidin-1-yl)pyrazin-2-yl]-2-fluorobenzonitrile (CID 146814733) is 4-[3-[6-(dimethylamino)-3-pyridinyl]-6-(4-ethylpiperidin-1-yl)pyrazin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[3-[6-(dimethylamino)-3-pyridinyl]-6-(4-ethylpiperidin-1-yl)pyrazin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[3-[6-(dimethylamino)-3-pyridinyl]-6-(4-ethylpiperidin-1-yl)pyrazin-2-yl]-2-fluorobenzonitrile is CCC1CCN(c2cnc(-c3ccc(N(C)C)nc3)c(-c3ccc(C#N)c(F)c3)n2)CC1.
What is the InChIKey of 4-[3-[6-(dimethylamino)-3-pyridinyl]-6-(4-ethylpiperidin-1-yl)pyrazin-2-yl]-2-fluorobenzonitrile?
The InChIKey is SAWBENHDLWJYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6/c1-4-17-9-11-32(12-10-17)23-16-29-24(20-7-8-22(28-15-20)31(2)3)25(30-23)18-5-6-19(14-27)21(26)13-18/h5-8,13,15-17H,4,9-12H2,1-3H3.
What are the key properties of 4-[3-[6-(dimethylamino)-3-pyridinyl]-6-(4-ethylpiperidin-1-yl)pyrazin-2-yl]-2-fluorobenzonitrile?
4-[3-[6-(dimethylamino)-3-pyridinyl]-6-(4-ethylpiperidin-1-yl)pyrazin-2-yl]-2-fluorobenzonitrile has a molecular weight of 430.53 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-(dimethylamino)-3-pyridinyl]-6-(4-ethylpiperidin-1-yl)pyrazin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 146814733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).