5-[4-[1-(3-fluoro-5,6,7,8-tetrahydroquinolin-2-yl)ethyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile

C21H25FN6 — CID 156791561

IUPAC5-[4-[1-(3-fluoro-5,6,7,8-tetrahydroquinolin-2-yl)ethyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile
SMILESCC1CN(c2cnc(C#N)cn2)CCN1C(C)c1nc2c(cc1F)CCCC2
InChIInChI=1S/C21H25FN6/c1-14-13-27(20-12-24-17(10-23)11-25-20)7-8-28(14)15(2)21-18(22)9-16-5-3-4-6-19(16)26-21/h9,11-12,14-15H,3-8,13H2,1-2H3
InChIKeyFPASNWHFEJXKQG-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.03
Rot. Bonds3

About 5-[4-[1-(3-fluoro-5,6,7,8-tetrahydroquinolin-2-yl)ethyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile

5-[4-[1-(3-fluoro-5,6,7,8-tetrahydroquinolin-2-yl)ethyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile (PubChem CID 156791561) has the molecular formula C21H25FN6 and a molecular weight of 380.47 g/mol. Its IUPAC name is 5-[4-[1-(3-fluoro-5,6,7,8-tetrahydroquinolin-2-yl)ethyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[1-(3-fluoro-5,6,7,8-tetrahydroquinolin-2-yl)ethyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile
PubChem CID156791561
Molecular FormulaC21H25FN6
Molecular Weight380.47 g/mol
Exact Mass380.21
IUPAC Name5-[4-[1-(3-fluoro-5,6,7,8-tetrahydroquinolin-2-yl)ethyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile
SMILESCC1CN(c2cnc(C#N)cn2)CCN1C(C)c1nc2c(cc1F)CCCC2
InChIInChI=1S/C21H25FN6/c1-14-13-27(20-12-24-17(10-23)11-25-20)7-8-28(14)15(2)21-18(22)9-16-5-3-4-6-19(16)26-21/h9,11-12,14-15H,3-8,13H2,1-2H3
InChIKeyFPASNWHFEJXKQG-UHFFFAOYSA-N
XLogP3.03
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(3-fluoro-5,6,7,8-tetrahydroquinolin-2-yl)ethyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 5-[4-[1-(3-fluoro-5,6,7,8-tetrahydroquinolin-2-yl)ethyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile (CID 156791561) is 5-[4-[1-(3-fluoro-5,6,7,8-tetrahydroquinolin-2-yl)ethyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[4-[1-(3-fluoro-5,6,7,8-tetrahydroquinolin-2-yl)ethyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[4-[1-(3-fluoro-5,6,7,8-tetrahydroquinolin-2-yl)ethyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile is CC1CN(c2cnc(C#N)cn2)CCN1C(C)c1nc2c(cc1F)CCCC2.
What is the InChIKey of 5-[4-[1-(3-fluoro-5,6,7,8-tetrahydroquinolin-2-yl)ethyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is FPASNWHFEJXKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6/c1-14-13-27(20-12-24-17(10-23)11-25-20)7-8-28(14)15(2)21-18(22)9-16-5-3-4-6-19(16)26-21/h9,11-12,14-15H,3-8,13H2,1-2H3.
What are the key properties of 5-[4-[1-(3-fluoro-5,6,7,8-tetrahydroquinolin-2-yl)ethyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile?
5-[4-[1-(3-fluoro-5,6,7,8-tetrahydroquinolin-2-yl)ethyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile has a molecular weight of 380.47 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-(3-fluoro-5,6,7,8-tetrahydroquinolin-2-yl)ethyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 156791561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).