2-(2,5-difluorophenyl)-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-2,3-dihydropyridin-4-yl]pyridin-4-amine

C25H21F2N3O2S — CID 164612353

IUPAC2-(2,5-difluorophenyl)-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-2,3-dihydropyridin-4-yl]pyridin-4-amine
SMILESCS(=O)(=O)c1ccc(/C=C/C2CC(Nc3ccnc(-c4cc(F)ccc4F)c3)=CC=N2)cc1
InChIInChI=1S/C25H21F2N3O2S/c1-33(31,32)22-7-3-17(4-8-22)2-6-19-15-20(10-12-28-19)30-21-11-13-29-25(16-21)23-14-18(26)5-9-24(23)27/h2-14,16,19H,15H2,1H3,(H,29,30)/b6-2+
InChIKeyCRDUMPVQRUQRQG-QHHAFSJGSA-N
MW465.53 g/mol
LogP5.28
Rot. Bonds6

About 2-(2,5-difluorophenyl)-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-2,3-dihydropyridin-4-yl]pyridin-4-amine

2-(2,5-difluorophenyl)-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-2,3-dihydropyridin-4-yl]pyridin-4-amine (PubChem CID 164612353) has the molecular formula C25H21F2N3O2S and a molecular weight of 465.53 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-2,3-dihydropyridin-4-yl]pyridin-4-amine.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-2,3-dihydropyridin-4-yl]pyridin-4-amine
PubChem CID164612353
Molecular FormulaC25H21F2N3O2S
Molecular Weight465.53 g/mol
Exact Mass465.13
IUPAC Name2-(2,5-difluorophenyl)-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-2,3-dihydropyridin-4-yl]pyridin-4-amine
SMILESCS(=O)(=O)c1ccc(/C=C/C2CC(Nc3ccnc(-c4cc(F)ccc4F)c3)=CC=N2)cc1
InChIInChI=1S/C25H21F2N3O2S/c1-33(31,32)22-7-3-17(4-8-22)2-6-19-15-20(10-12-28-19)30-21-11-13-29-25(16-21)23-14-18(26)5-9-24(23)27/h2-14,16,19H,15H2,1H3,(H,29,30)/b6-2+
InChIKeyCRDUMPVQRUQRQG-QHHAFSJGSA-N
XLogP5.28
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-2,3-dihydropyridin-4-yl]pyridin-4-amine?
The IUPAC name of 2-(2,5-difluorophenyl)-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-2,3-dihydropyridin-4-yl]pyridin-4-amine (CID 164612353) is 2-(2,5-difluorophenyl)-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-2,3-dihydropyridin-4-yl]pyridin-4-amine.
What is the SMILES notation for 2-(2,5-difluorophenyl)-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-2,3-dihydropyridin-4-yl]pyridin-4-amine?
The canonical SMILES for 2-(2,5-difluorophenyl)-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-2,3-dihydropyridin-4-yl]pyridin-4-amine is CS(=O)(=O)c1ccc(/C=C/C2CC(Nc3ccnc(-c4cc(F)ccc4F)c3)=CC=N2)cc1.
What is the InChIKey of 2-(2,5-difluorophenyl)-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-2,3-dihydropyridin-4-yl]pyridin-4-amine?
The InChIKey is CRDUMPVQRUQRQG-QHHAFSJGSA-N. The full InChI is InChI=1S/C25H21F2N3O2S/c1-33(31,32)22-7-3-17(4-8-22)2-6-19-15-20(10-12-28-19)30-21-11-13-29-25(16-21)23-14-18(26)5-9-24(23)27/h2-14,16,19H,15H2,1H3,(H,29,30)/b6-2+.
What are the key properties of 2-(2,5-difluorophenyl)-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-2,3-dihydropyridin-4-yl]pyridin-4-amine?
2-(2,5-difluorophenyl)-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-2,3-dihydropyridin-4-yl]pyridin-4-amine has a molecular weight of 465.53 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-2,3-dihydropyridin-4-yl]pyridin-4-amine is sourced from PubChem (CID 164612353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).