5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylindole

C25H23FN4O2S — CID 24743725

IUPAC5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylindole
SMILESCc1nccc(-c2cccc(S(=O)(=O)n3cc(C4=CCN(C)CC4)c4cc(F)ccc43)c2)n1
InChIInChI=1S/C25H23FN4O2S/c1-17-27-11-8-24(28-17)19-4-3-5-21(14-19)33(31,32)30-16-23(18-9-12-29(2)13-10-18)22-15-20(26)6-7-25(22)30/h3-9,11,14-16H,10,12-13H2,1-2H3
InChIKeyJZTFQOFQGAMMJA-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.50
Rot. Bonds4

About 5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylindole

5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylindole (PubChem CID 24743725) has the molecular formula C25H23FN4O2S and a molecular weight of 462.55 g/mol. Its IUPAC name is 5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylindole.

Molecular Properties

Compound Name5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylindole
PubChem CID24743725
Molecular FormulaC25H23FN4O2S
Molecular Weight462.55 g/mol
Exact Mass462.15
IUPAC Name5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylindole
SMILESCc1nccc(-c2cccc(S(=O)(=O)n3cc(C4=CCN(C)CC4)c4cc(F)ccc43)c2)n1
InChIInChI=1S/C25H23FN4O2S/c1-17-27-11-8-24(28-17)19-4-3-5-21(14-19)33(31,32)30-16-23(18-9-12-29(2)13-10-18)22-15-20(26)6-7-25(22)30/h3-9,11,14-16H,10,12-13H2,1-2H3
InChIKeyJZTFQOFQGAMMJA-UHFFFAOYSA-N
XLogP4.50
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylindole?
The IUPAC name of 5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylindole (CID 24743725) is 5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylindole.
What is the SMILES notation for 5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylindole?
The canonical SMILES for 5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylindole is Cc1nccc(-c2cccc(S(=O)(=O)n3cc(C4=CCN(C)CC4)c4cc(F)ccc43)c2)n1.
What is the InChIKey of 5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylindole?
The InChIKey is JZTFQOFQGAMMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O2S/c1-17-27-11-8-24(28-17)19-4-3-5-21(14-19)33(31,32)30-16-23(18-9-12-29(2)13-10-18)22-15-20(26)6-7-25(22)30/h3-9,11,14-16H,10,12-13H2,1-2H3.
What are the key properties of 5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylindole?
5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylindole has a molecular weight of 462.55 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylindole is sourced from PubChem (CID 24743725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).