5,6-bis(4-chlorophenyl)-3-(2-pyrrolidin-1-ylethoxy)pyrazine-2-carbonitrile

C23H20Cl2N4O — CID 58851942

IUPAC5,6-bis(4-chlorophenyl)-3-(2-pyrrolidin-1-ylethoxy)pyrazine-2-carbonitrile
SMILESN#Cc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nc1OCCN1CCCC1
InChIInChI=1S/C23H20Cl2N4O/c24-18-7-3-16(4-8-18)21-22(17-5-9-19(25)10-6-17)28-23(20(15-26)27-21)30-14-13-29-11-1-2-12-29/h3-10H,1-2,11-14H2
InChIKeyYDZRAMWUFVLPRH-UHFFFAOYSA-N
MW439.35 g/mol
LogP5.46
Rot. Bonds6

About 5,6-bis(4-chlorophenyl)-3-(2-pyrrolidin-1-ylethoxy)pyrazine-2-carbonitrile

5,6-bis(4-chlorophenyl)-3-(2-pyrrolidin-1-ylethoxy)pyrazine-2-carbonitrile (PubChem CID 58851942) has the molecular formula C23H20Cl2N4O and a molecular weight of 439.35 g/mol. Its IUPAC name is 5,6-bis(4-chlorophenyl)-3-(2-pyrrolidin-1-ylethoxy)pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5,6-bis(4-chlorophenyl)-3-(2-pyrrolidin-1-ylethoxy)pyrazine-2-carbonitrile
PubChem CID58851942
Molecular FormulaC23H20Cl2N4O
Molecular Weight439.35 g/mol
Exact Mass438.10
IUPAC Name5,6-bis(4-chlorophenyl)-3-(2-pyrrolidin-1-ylethoxy)pyrazine-2-carbonitrile
SMILESN#Cc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nc1OCCN1CCCC1
InChIInChI=1S/C23H20Cl2N4O/c24-18-7-3-16(4-8-18)21-22(17-5-9-19(25)10-6-17)28-23(20(15-26)27-21)30-14-13-29-11-1-2-12-29/h3-10H,1-2,11-14H2
InChIKeyYDZRAMWUFVLPRH-UHFFFAOYSA-N
XLogP5.46
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.35
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(4-chlorophenyl)-3-(2-pyrrolidin-1-ylethoxy)pyrazine-2-carbonitrile?
The IUPAC name of 5,6-bis(4-chlorophenyl)-3-(2-pyrrolidin-1-ylethoxy)pyrazine-2-carbonitrile (CID 58851942) is 5,6-bis(4-chlorophenyl)-3-(2-pyrrolidin-1-ylethoxy)pyrazine-2-carbonitrile.
What is the SMILES notation for 5,6-bis(4-chlorophenyl)-3-(2-pyrrolidin-1-ylethoxy)pyrazine-2-carbonitrile?
The canonical SMILES for 5,6-bis(4-chlorophenyl)-3-(2-pyrrolidin-1-ylethoxy)pyrazine-2-carbonitrile is N#Cc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nc1OCCN1CCCC1.
What is the InChIKey of 5,6-bis(4-chlorophenyl)-3-(2-pyrrolidin-1-ylethoxy)pyrazine-2-carbonitrile?
The InChIKey is YDZRAMWUFVLPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O/c24-18-7-3-16(4-8-18)21-22(17-5-9-19(25)10-6-17)28-23(20(15-26)27-21)30-14-13-29-11-1-2-12-29/h3-10H,1-2,11-14H2.
What are the key properties of 5,6-bis(4-chlorophenyl)-3-(2-pyrrolidin-1-ylethoxy)pyrazine-2-carbonitrile?
5,6-bis(4-chlorophenyl)-3-(2-pyrrolidin-1-ylethoxy)pyrazine-2-carbonitrile has a molecular weight of 439.35 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(4-chlorophenyl)-3-(2-pyrrolidin-1-ylethoxy)pyrazine-2-carbonitrile is sourced from PubChem (CID 58851942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).