3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-(4-methylsulfonylphenyl)isoindol-1-amine

C26H20FN3O2S — CID 25154233

IUPAC3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-(4-methylsulfonylphenyl)isoindol-1-amine
SMILESCS(=O)(=O)c1ccc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)c3ccccc32)cc1
InChIInChI=1S/C26H20FN3O2S/c1-33(31,32)20-13-11-18(12-14-20)26(23-10-3-2-8-22(23)25(28)30-26)19-7-4-6-17(16-19)21-9-5-15-29-24(21)27/h2-16H,1H3,(H2,28,30)
InChIKeyKBMSDSXMWGISPV-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.30
Rot. Bonds4

About 3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-(4-methylsulfonylphenyl)isoindol-1-amine

3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-(4-methylsulfonylphenyl)isoindol-1-amine (PubChem CID 25154233) has the molecular formula C26H20FN3O2S and a molecular weight of 457.53 g/mol. Its IUPAC name is 3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-(4-methylsulfonylphenyl)isoindol-1-amine.

Molecular Properties

Compound Name3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-(4-methylsulfonylphenyl)isoindol-1-amine
PubChem CID25154233
Molecular FormulaC26H20FN3O2S
Molecular Weight457.53 g/mol
Exact Mass457.13
IUPAC Name3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-(4-methylsulfonylphenyl)isoindol-1-amine
SMILESCS(=O)(=O)c1ccc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)c3ccccc32)cc1
InChIInChI=1S/C26H20FN3O2S/c1-33(31,32)20-13-11-18(12-14-20)26(23-10-3-2-8-22(23)25(28)30-26)19-7-4-6-17(16-19)21-9-5-15-29-24(21)27/h2-16H,1H3,(H2,28,30)
InChIKeyKBMSDSXMWGISPV-UHFFFAOYSA-N
XLogP4.30
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylisoindol-1-amine
CID 24874692
5-[3-(2-fluoro-3-methoxyphenyl)phenyl]-5-pyridin-4-ylpyrrolo[3,4-b]pyridin-7-amine
CID 25119895
[4-[3-amino-1-(3-pyridin-3-ylphenyl)isoindol-1-yl]phenyl] 2,2,2-trifluoroacetate
CID 91206356
4-[3-amino-1-[3-(3-methoxyphenyl)phenyl]isoindol-1-yl]phenol
CID 143599411
3-(4-methoxyphenyl)-3-[3-(5-methylfuran-2-yl)phenyl]isoindol-1-amine
CID 59596308
1-[3-(2-fluoro-3-pyridinyl)phenyl]-1-(4-methoxy-3-methylphenyl)isoindole
CID 68839150
1-(1,3-benzodioxol-5-yl)-1-[3-(2-fluoro-3-pyridinyl)phenyl]isoindole
CID 141197900
5-pyridin-4-yl-5-(3-pyrimidin-5-ylphenyl)pyrrolo[3,4-b]pyridin-7-amine
CID 25119893
2-amino-5-[3,4-bis(oxiran-2-yl)phenyl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one
CID 89138384
3-[6-amino-3,3-difluoro-8-[3-(2-fluoro-3-pyridinyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-8-yl]-N,N-dimethylbenzamide
CID 24871630
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
CID 59596313
9-[3-(2-fluoro-3-pyridinyl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydroimidazo[1,5-a][1,3]diazepin-7-amine
CID 25184936

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-(4-methylsulfonylphenyl)isoindol-1-amine?
The IUPAC name of 3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-(4-methylsulfonylphenyl)isoindol-1-amine (CID 25154233) is 3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-(4-methylsulfonylphenyl)isoindol-1-amine.
What is the SMILES notation for 3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-(4-methylsulfonylphenyl)isoindol-1-amine?
The canonical SMILES for 3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-(4-methylsulfonylphenyl)isoindol-1-amine is CS(=O)(=O)c1ccc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)c3ccccc32)cc1.
What is the InChIKey of 3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-(4-methylsulfonylphenyl)isoindol-1-amine?
The InChIKey is KBMSDSXMWGISPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O2S/c1-33(31,32)20-13-11-18(12-14-20)26(23-10-3-2-8-22(23)25(28)30-26)19-7-4-6-17(16-19)21-9-5-15-29-24(21)27/h2-16H,1H3,(H2,28,30).
What are the key properties of 3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-(4-methylsulfonylphenyl)isoindol-1-amine?
3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-(4-methylsulfonylphenyl)isoindol-1-amine has a molecular weight of 457.53 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-(4-methylsulfonylphenyl)isoindol-1-amine is sourced from PubChem (CID 25154233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).