3-[4-[(2-chloro-3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile

C17H17ClFN5 — CID 154857916

IUPAC3-[4-[(2-chloro-3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile
SMILESCC1CN(c2nccnc2C#N)CCN1Cc1cccc(F)c1Cl
InChIInChI=1S/C17H17ClFN5/c1-12-10-24(17-15(9-20)21-5-6-22-17)8-7-23(12)11-13-3-2-4-14(19)16(13)18/h2-6,12H,7-8,10-11H2,1H3
InChIKeyNVFDPVQVEPCBTE-UHFFFAOYSA-N
MW345.81 g/mol
LogP2.85
Rot. Bonds3

About 3-[4-[(2-chloro-3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile

3-[4-[(2-chloro-3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile (PubChem CID 154857916) has the molecular formula C17H17ClFN5 and a molecular weight of 345.81 g/mol. Its IUPAC name is 3-[4-[(2-chloro-3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[4-[(2-chloro-3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile
PubChem CID154857916
Molecular FormulaC17H17ClFN5
Molecular Weight345.81 g/mol
Exact Mass345.12
IUPAC Name3-[4-[(2-chloro-3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile
SMILESCC1CN(c2nccnc2C#N)CCN1Cc1cccc(F)c1Cl
InChIInChI=1S/C17H17ClFN5/c1-12-10-24(17-15(9-20)21-5-6-22-17)8-7-23(12)11-13-3-2-4-14(19)16(13)18/h2-6,12H,7-8,10-11H2,1H3
InChIKeyNVFDPVQVEPCBTE-UHFFFAOYSA-N
XLogP2.85
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chloro-3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[4-[(2-chloro-3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile (CID 154857916) is 3-[4-[(2-chloro-3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[4-[(2-chloro-3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[4-[(2-chloro-3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile is CC1CN(c2nccnc2C#N)CCN1Cc1cccc(F)c1Cl.
What is the InChIKey of 3-[4-[(2-chloro-3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is NVFDPVQVEPCBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN5/c1-12-10-24(17-15(9-20)21-5-6-22-17)8-7-23(12)11-13-3-2-4-14(19)16(13)18/h2-6,12H,7-8,10-11H2,1H3.
What are the key properties of 3-[4-[(2-chloro-3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile?
3-[4-[(2-chloro-3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile has a molecular weight of 345.81 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chloro-3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 154857916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).