6-cyclopropyl-2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-4-(4-fluorophenyl)pyridine-3-carbonitrile

C25H18FN3O2S — CID 1069492

IUPAC6-cyclopropyl-2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-4-(4-fluorophenyl)pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(F)cc2)cc(C2CC2)nc1SCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H18FN3O2S/c26-17-9-7-15(8-10-17)20-13-22(16-5-6-16)28-23(21(20)14-27)32-12-11-29-24(30)18-3-1-2-4-19(18)25(29)31/h1-4,7-10,13,16H,5-6,11-12H2
InChIKeyLKBNRJPXTWYXCE-UHFFFAOYSA-N
MW443.50 g/mol
LogP5.03
Rot. Bonds6

About 6-cyclopropyl-2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-4-(4-fluorophenyl)pyridine-3-carbonitrile

6-cyclopropyl-2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-4-(4-fluorophenyl)pyridine-3-carbonitrile (PubChem CID 1069492) has the molecular formula C25H18FN3O2S and a molecular weight of 443.50 g/mol. Its IUPAC name is 6-cyclopropyl-2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-4-(4-fluorophenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-cyclopropyl-2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-4-(4-fluorophenyl)pyridine-3-carbonitrile
PubChem CID1069492
Molecular FormulaC25H18FN3O2S
Molecular Weight443.50 g/mol
Exact Mass443.11
IUPAC Name6-cyclopropyl-2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-4-(4-fluorophenyl)pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(F)cc2)cc(C2CC2)nc1SCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H18FN3O2S/c26-17-9-7-15(8-10-17)20-13-22(16-5-6-16)28-23(21(20)14-27)32-12-11-29-24(30)18-3-1-2-4-19(18)25(29)31/h1-4,7-10,13,16H,5-6,11-12H2
InChIKeyLKBNRJPXTWYXCE-UHFFFAOYSA-N
XLogP5.03
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-4-(4-fluorophenyl)pyridine-3-carbonitrile?
The IUPAC name of 6-cyclopropyl-2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-4-(4-fluorophenyl)pyridine-3-carbonitrile (CID 1069492) is 6-cyclopropyl-2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-4-(4-fluorophenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-cyclopropyl-2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-4-(4-fluorophenyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-cyclopropyl-2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-4-(4-fluorophenyl)pyridine-3-carbonitrile is N#Cc1c(-c2ccc(F)cc2)cc(C2CC2)nc1SCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 6-cyclopropyl-2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-4-(4-fluorophenyl)pyridine-3-carbonitrile?
The InChIKey is LKBNRJPXTWYXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O2S/c26-17-9-7-15(8-10-17)20-13-22(16-5-6-16)28-23(21(20)14-27)32-12-11-29-24(30)18-3-1-2-4-19(18)25(29)31/h1-4,7-10,13,16H,5-6,11-12H2.
What are the key properties of 6-cyclopropyl-2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-4-(4-fluorophenyl)pyridine-3-carbonitrile?
6-cyclopropyl-2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-4-(4-fluorophenyl)pyridine-3-carbonitrile has a molecular weight of 443.50 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-4-(4-fluorophenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 1069492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).