3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonyl-5-(trifluoromethyl)indole

C26H23F3N4O2S — CID 24743696

IUPAC3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonyl-5-(trifluoromethyl)indole
SMILESCc1nccc(-c2cccc(S(=O)(=O)n3cc(C4=CCN(C)CC4)c4cc(C(F)(F)F)ccc43)c2)n1
InChIInChI=1S/C26H23F3N4O2S/c1-17-30-11-8-24(31-17)19-4-3-5-21(14-19)36(34,35)33-16-23(18-9-12-32(2)13-10-18)22-15-20(26(27,28)29)6-7-25(22)33/h3-9,11,14-16H,10,12-13H2,1-2H3
InChIKeyVVYOJYSBFGCARU-UHFFFAOYSA-N
MW512.56 g/mol
LogP5.38
Rot. Bonds4

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

3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonyl-5-(trifluoromethyl)indole (PubChem CID 24743696) has the molecular formula C26H23F3N4O2S and a molecular weight of 512.56 g/mol. Its IUPAC name is 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonyl-5-(trifluoromethyl)indole.

Molecular Properties

Compound Name3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonyl-5-(trifluoromethyl)indole
PubChem CID24743696
Molecular FormulaC26H23F3N4O2S
Molecular Weight512.56 g/mol
Exact Mass512.15
IUPAC Name3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonyl-5-(trifluoromethyl)indole
SMILESCc1nccc(-c2cccc(S(=O)(=O)n3cc(C4=CCN(C)CC4)c4cc(C(F)(F)F)ccc43)c2)n1
InChIInChI=1S/C26H23F3N4O2S/c1-17-30-11-8-24(31-17)19-4-3-5-21(14-19)36(34,35)33-16-23(18-9-12-32(2)13-10-18)22-15-20(26(27,28)29)6-7-25(22)33/h3-9,11,14-16H,10,12-13H2,1-2H3
InChIKeyVVYOJYSBFGCARU-UHFFFAOYSA-N
XLogP5.38
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonyl-5-(trifluoromethyl)indole?
The IUPAC name of 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonyl-5-(trifluoromethyl)indole (CID 24743696) is 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonyl-5-(trifluoromethyl)indole.
What is the SMILES notation for 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonyl-5-(trifluoromethyl)indole?
The canonical SMILES for 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonyl-5-(trifluoromethyl)indole is Cc1nccc(-c2cccc(S(=O)(=O)n3cc(C4=CCN(C)CC4)c4cc(C(F)(F)F)ccc43)c2)n1.
What is the InChIKey of 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonyl-5-(trifluoromethyl)indole?
The InChIKey is VVYOJYSBFGCARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O2S/c1-17-30-11-8-24(31-17)19-4-3-5-21(14-19)36(34,35)33-16-23(18-9-12-32(2)13-10-18)22-15-20(26(27,28)29)6-7-25(22)33/h3-9,11,14-16H,10,12-13H2,1-2H3.
What are the key properties of 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonyl-5-(trifluoromethyl)indole?
3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonyl-5-(trifluoromethyl)indole has a molecular weight of 512.56 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonyl-5-(trifluoromethyl)indole is sourced from PubChem (CID 24743696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).