6-[4-(5-bromothiophen-2-yl)-6-(6-cyano-2-pyridinyl)-2-pyridinyl]pyridine-2-carbonitrile

C21H10BrN5S — CID 58260768

IUPAC6-[4-(5-bromothiophen-2-yl)-6-(6-cyano-2-pyridinyl)-2-pyridinyl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(-c2cc(-c3ccc(Br)s3)cc(-c3cccc(C#N)n3)n2)n1
InChIInChI=1S/C21H10BrN5S/c22-21-8-7-20(28-21)13-9-18(16-5-1-3-14(11-23)25-16)27-19(10-13)17-6-2-4-15(12-24)26-17/h1-10H
InChIKeyOSCTTXMHVVZXPC-UHFFFAOYSA-N
MW444.32 g/mol
LogP5.44
Rot. Bonds3

About 6-[4-(5-bromothiophen-2-yl)-6-(6-cyano-2-pyridinyl)-2-pyridinyl]pyridine-2-carbonitrile

6-[4-(5-bromothiophen-2-yl)-6-(6-cyano-2-pyridinyl)-2-pyridinyl]pyridine-2-carbonitrile (PubChem CID 58260768) has the molecular formula C21H10BrN5S and a molecular weight of 444.32 g/mol. Its IUPAC name is 6-[4-(5-bromothiophen-2-yl)-6-(6-cyano-2-pyridinyl)-2-pyridinyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[4-(5-bromothiophen-2-yl)-6-(6-cyano-2-pyridinyl)-2-pyridinyl]pyridine-2-carbonitrile
PubChem CID58260768
Molecular FormulaC21H10BrN5S
Molecular Weight444.32 g/mol
Exact Mass442.98
IUPAC Name6-[4-(5-bromothiophen-2-yl)-6-(6-cyano-2-pyridinyl)-2-pyridinyl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(-c2cc(-c3ccc(Br)s3)cc(-c3cccc(C#N)n3)n2)n1
InChIInChI=1S/C21H10BrN5S/c22-21-8-7-20(28-21)13-9-18(16-5-1-3-14(11-23)25-16)27-19(10-13)17-6-2-4-15(12-24)26-17/h1-10H
InChIKeyOSCTTXMHVVZXPC-UHFFFAOYSA-N
XLogP5.44
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.32
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(5-bromothiophen-2-yl)-6-(6-cyano-2-pyridinyl)-2-pyridinyl]pyridine-2-carbonitrile?
The IUPAC name of 6-[4-(5-bromothiophen-2-yl)-6-(6-cyano-2-pyridinyl)-2-pyridinyl]pyridine-2-carbonitrile (CID 58260768) is 6-[4-(5-bromothiophen-2-yl)-6-(6-cyano-2-pyridinyl)-2-pyridinyl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[4-(5-bromothiophen-2-yl)-6-(6-cyano-2-pyridinyl)-2-pyridinyl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[4-(5-bromothiophen-2-yl)-6-(6-cyano-2-pyridinyl)-2-pyridinyl]pyridine-2-carbonitrile is N#Cc1cccc(-c2cc(-c3ccc(Br)s3)cc(-c3cccc(C#N)n3)n2)n1.
What is the InChIKey of 6-[4-(5-bromothiophen-2-yl)-6-(6-cyano-2-pyridinyl)-2-pyridinyl]pyridine-2-carbonitrile?
The InChIKey is OSCTTXMHVVZXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10BrN5S/c22-21-8-7-20(28-21)13-9-18(16-5-1-3-14(11-23)25-16)27-19(10-13)17-6-2-4-15(12-24)26-17/h1-10H.
What are the key properties of 6-[4-(5-bromothiophen-2-yl)-6-(6-cyano-2-pyridinyl)-2-pyridinyl]pyridine-2-carbonitrile?
6-[4-(5-bromothiophen-2-yl)-6-(6-cyano-2-pyridinyl)-2-pyridinyl]pyridine-2-carbonitrile has a molecular weight of 444.32 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(5-bromothiophen-2-yl)-6-(6-cyano-2-pyridinyl)-2-pyridinyl]pyridine-2-carbonitrile is sourced from PubChem (CID 58260768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).