3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylindole

C21H23F3N4O2S — CID 24743729

IUPAC3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylindole
SMILESCc1nn(C)c(C)c1S(=O)(=O)n1cc(C2=CCN(C)CC2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H23F3N4O2S/c1-13-20(14(2)27(4)25-13)31(29,30)28-12-18(15-7-9-26(3)10-8-15)17-11-16(21(22,23)24)5-6-19(17)28/h5-7,11-12H,8-10H2,1-4H3
InChIKeyAPJVIPGQNOTPKZ-UHFFFAOYSA-N
MW452.50 g/mol
LogP3.97
Rot. Bonds3

About 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylindole

3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylindole (PubChem CID 24743729) has the molecular formula C21H23F3N4O2S and a molecular weight of 452.50 g/mol. Its IUPAC name is 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylindole.

Molecular Properties

Compound Name3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylindole
PubChem CID24743729
Molecular FormulaC21H23F3N4O2S
Molecular Weight452.50 g/mol
Exact Mass452.15
IUPAC Name3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylindole
SMILESCc1nn(C)c(C)c1S(=O)(=O)n1cc(C2=CCN(C)CC2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H23F3N4O2S/c1-13-20(14(2)27(4)25-13)31(29,30)28-12-18(15-7-9-26(3)10-8-15)17-11-16(21(22,23)24)5-6-19(17)28/h5-7,11-12H,8-10H2,1-4H3
InChIKeyAPJVIPGQNOTPKZ-UHFFFAOYSA-N
XLogP3.97
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 53.97
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)-5-(trifluoromethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylindole?
The IUPAC name of 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylindole (CID 24743729) is 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylindole.
What is the SMILES notation for 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylindole?
The canonical SMILES for 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylindole is Cc1nn(C)c(C)c1S(=O)(=O)n1cc(C2=CCN(C)CC2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylindole?
The InChIKey is APJVIPGQNOTPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O2S/c1-13-20(14(2)27(4)25-13)31(29,30)28-12-18(15-7-9-26(3)10-8-15)17-11-16(21(22,23)24)5-6-19(17)28/h5-7,11-12H,8-10H2,1-4H3.
What are the key properties of 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylindole?
3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylindole has a molecular weight of 452.50 g/mol, XLogP of 3.97, 3 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)-5-(trifluoromethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylindole is sourced from PubChem (CID 24743729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).