5-[(2,6-difluorophenyl)methyl]-3-(2-pyridin-2-ylethynyl)-1H-isoindole

C22H14F2N2 — CID 167633874

IUPAC5-[(2,6-difluorophenyl)methyl]-3-(2-pyridin-2-ylethynyl)-1H-isoindole
SMILESFc1cccc(F)c1Cc1ccc2c(c1)C(C#Cc1ccccn1)=NC2
InChIInChI=1S/C22H14F2N2/c23-20-5-3-6-21(24)19(20)13-15-7-8-16-14-26-22(18(16)12-15)10-9-17-4-1-2-11-25-17/h1-8,11-12H,13-14H2
InChIKeyOERFNZXTIVHULW-UHFFFAOYSA-N
MW344.36 g/mol
LogP4.30
Rot. Bonds2

About 5-[(2,6-difluorophenyl)methyl]-3-(2-pyridin-2-ylethynyl)-1H-isoindole

5-[(2,6-difluorophenyl)methyl]-3-(2-pyridin-2-ylethynyl)-1H-isoindole (PubChem CID 167633874) has the molecular formula C22H14F2N2 and a molecular weight of 344.36 g/mol. Its IUPAC name is 5-[(2,6-difluorophenyl)methyl]-3-(2-pyridin-2-ylethynyl)-1H-isoindole.

Molecular Properties

Compound Name5-[(2,6-difluorophenyl)methyl]-3-(2-pyridin-2-ylethynyl)-1H-isoindole
PubChem CID167633874
Molecular FormulaC22H14F2N2
Molecular Weight344.36 g/mol
Exact Mass344.11
IUPAC Name5-[(2,6-difluorophenyl)methyl]-3-(2-pyridin-2-ylethynyl)-1H-isoindole
SMILESFc1cccc(F)c1Cc1ccc2c(c1)C(C#Cc1ccccn1)=NC2
InChIInChI=1S/C22H14F2N2/c23-20-5-3-6-21(24)19(20)13-15-7-8-16-14-26-22(18(16)12-15)10-9-17-4-1-2-11-25-17/h1-8,11-12H,13-14H2
InChIKeyOERFNZXTIVHULW-UHFFFAOYSA-N
XLogP4.30
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-difluorophenyl)methyl]-3-(2-pyridin-2-ylethynyl)-1H-isoindole?
The IUPAC name of 5-[(2,6-difluorophenyl)methyl]-3-(2-pyridin-2-ylethynyl)-1H-isoindole (CID 167633874) is 5-[(2,6-difluorophenyl)methyl]-3-(2-pyridin-2-ylethynyl)-1H-isoindole.
What is the SMILES notation for 5-[(2,6-difluorophenyl)methyl]-3-(2-pyridin-2-ylethynyl)-1H-isoindole?
The canonical SMILES for 5-[(2,6-difluorophenyl)methyl]-3-(2-pyridin-2-ylethynyl)-1H-isoindole is Fc1cccc(F)c1Cc1ccc2c(c1)C(C#Cc1ccccn1)=NC2.
What is the InChIKey of 5-[(2,6-difluorophenyl)methyl]-3-(2-pyridin-2-ylethynyl)-1H-isoindole?
The InChIKey is OERFNZXTIVHULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N2/c23-20-5-3-6-21(24)19(20)13-15-7-8-16-14-26-22(18(16)12-15)10-9-17-4-1-2-11-25-17/h1-8,11-12H,13-14H2.
What are the key properties of 5-[(2,6-difluorophenyl)methyl]-3-(2-pyridin-2-ylethynyl)-1H-isoindole?
5-[(2,6-difluorophenyl)methyl]-3-(2-pyridin-2-ylethynyl)-1H-isoindole has a molecular weight of 344.36 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-difluorophenyl)methyl]-3-(2-pyridin-2-ylethynyl)-1H-isoindole is sourced from PubChem (CID 167633874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).