4-[(1R,2R,3S,4S)-2-(4-cyanophenyl)-3,4-dipyridin-4-ylcyclobutyl]benzonitrile

C28H20N4 — CID 102059489

IUPAC4-[(1R,2R,3S,4S)-2-(4-cyanophenyl)-3,4-dipyridin-4-ylcyclobutyl]benzonitrile
SMILESN#Cc1ccc([C@H]2[C@H](c3ccncc3)[C@@H](c3ccncc3)[C@@H]2c2ccc(C#N)cc2)cc1
InChIInChI=1S/C28H20N4/c29-17-19-1-5-21(6-2-19)25-26(22-7-3-20(18-30)4-8-22)28(24-11-15-32-16-12-24)27(25)23-9-13-31-14-10-23/h1-16,25-28H/t25-,26-,27+,28+/m1/s1
InChIKeyOHAZHVFDSWQNRI-VIJSPRBVSA-N
MW412.50 g/mol
LogP5.67
Rot. Bonds4

About 4-[(1R,2R,3S,4S)-2-(4-cyanophenyl)-3,4-dipyridin-4-ylcyclobutyl]benzonitrile

4-[(1R,2R,3S,4S)-2-(4-cyanophenyl)-3,4-dipyridin-4-ylcyclobutyl]benzonitrile (PubChem CID 102059489) has the molecular formula C28H20N4 and a molecular weight of 412.50 g/mol. Its IUPAC name is 4-[(1R,2R,3S,4S)-2-(4-cyanophenyl)-3,4-dipyridin-4-ylcyclobutyl]benzonitrile.

Molecular Properties

Compound Name4-[(1R,2R,3S,4S)-2-(4-cyanophenyl)-3,4-dipyridin-4-ylcyclobutyl]benzonitrile
PubChem CID102059489
Molecular FormulaC28H20N4
Molecular Weight412.50 g/mol
Exact Mass412.17
IUPAC Name4-[(1R,2R,3S,4S)-2-(4-cyanophenyl)-3,4-dipyridin-4-ylcyclobutyl]benzonitrile
SMILESN#Cc1ccc([C@H]2[C@H](c3ccncc3)[C@@H](c3ccncc3)[C@@H]2c2ccc(C#N)cc2)cc1
InChIInChI=1S/C28H20N4/c29-17-19-1-5-21(6-2-19)25-26(22-7-3-20(18-30)4-8-22)28(24-11-15-32-16-12-24)27(25)23-9-13-31-14-10-23/h1-16,25-28H/t25-,26-,27+,28+/m1/s1
InChIKeyOHAZHVFDSWQNRI-VIJSPRBVSA-N
XLogP5.67
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.50
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(1R,2R,3S,4S)-2-(4-cyanophenyl)-3,4-dipyridin-4-ylcyclobutyl]benzonitrile with MolForge

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Related Compounds

4-[(2R,3S,4R,5S,10S,11R,12S,13R)-4,11,12-tripyridin-4-yl-3-pentacyclo[12.2.2.26,9.02,5.010,13]icosa-1(16),6(20),7,9(19),14,17-hexaenyl]pyridine
CID 101374305
4-[(1S,2R)-2-(4-cyanophenyl)-3,4-di(pyridin-1-ium-4-yl)cyclobutyl]benzonitrile dichloride
CID 139257762
4-pyridin-4-ylbenzonitrile
CID 4184629
azanide;pyridine-4-carbonitrile;bis(ruthenium(5+))
CID 22982392
ethane;4-pyridin-4-ylbenzonitrile
CID 142098064
azane;benzene-1,4-dicarbonitrile
CID 174336566
bis(4-hydroxybenzonitrile);4-[(E)-2-pyridin-4-ylethenyl]pyridine
CID 139038975
bis(4-cyanophenyl)iodanium chloride
CID 172735512
lithium;formic acid;hydride;pyridine-4-carbonitrile
CID 174671107
4-cyclopenta-2,4-dien-1-ylbenzonitrile
CID 101062638
4-amino(13C)benzonitrile
CID 10080388
3-amino-4-(2-pyridin-4-ylpyrrolidin-1-yl)benzonitrile
CID 43578240

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R,3S,4S)-2-(4-cyanophenyl)-3,4-dipyridin-4-ylcyclobutyl]benzonitrile?
The IUPAC name of 4-[(1R,2R,3S,4S)-2-(4-cyanophenyl)-3,4-dipyridin-4-ylcyclobutyl]benzonitrile (CID 102059489) is 4-[(1R,2R,3S,4S)-2-(4-cyanophenyl)-3,4-dipyridin-4-ylcyclobutyl]benzonitrile.
What is the SMILES notation for 4-[(1R,2R,3S,4S)-2-(4-cyanophenyl)-3,4-dipyridin-4-ylcyclobutyl]benzonitrile?
The canonical SMILES for 4-[(1R,2R,3S,4S)-2-(4-cyanophenyl)-3,4-dipyridin-4-ylcyclobutyl]benzonitrile is N#Cc1ccc([C@H]2[C@H](c3ccncc3)[C@@H](c3ccncc3)[C@@H]2c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[(1R,2R,3S,4S)-2-(4-cyanophenyl)-3,4-dipyridin-4-ylcyclobutyl]benzonitrile?
The InChIKey is OHAZHVFDSWQNRI-VIJSPRBVSA-N. The full InChI is InChI=1S/C28H20N4/c29-17-19-1-5-21(6-2-19)25-26(22-7-3-20(18-30)4-8-22)28(24-11-15-32-16-12-24)27(25)23-9-13-31-14-10-23/h1-16,25-28H/t25-,26-,27+,28+/m1/s1.
What are the key properties of 4-[(1R,2R,3S,4S)-2-(4-cyanophenyl)-3,4-dipyridin-4-ylcyclobutyl]benzonitrile?
4-[(1R,2R,3S,4S)-2-(4-cyanophenyl)-3,4-dipyridin-4-ylcyclobutyl]benzonitrile has a molecular weight of 412.50 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R,3S,4S)-2-(4-cyanophenyl)-3,4-dipyridin-4-ylcyclobutyl]benzonitrile is sourced from PubChem (CID 102059489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).