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

C19H18F4N4O2S — CID 24743560

IUPAC5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylindole
SMILESCN1CC=C(c2cn(S(=O)(=O)c3cn(C)nc3C(F)(F)F)c3ccc(F)cc23)CC1
InChIInChI=1S/C19H18F4N4O2S/c1-25-7-5-12(6-8-25)15-10-27(16-4-3-13(20)9-14(15)16)30(28,29)17-11-26(2)24-18(17)19(21,22)23/h3-5,9-11H,6-8H2,1-2H3
InChIKeyNBSCGLXSSAAWPU-UHFFFAOYSA-N
MW442.44 g/mol
LogP3.49
Rot. Bonds3

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

5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylindole (PubChem CID 24743560) has the molecular formula C19H18F4N4O2S and a molecular weight of 442.44 g/mol. Its IUPAC name is 5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylindole.

Molecular Properties

Compound Name5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylindole
PubChem CID24743560
Molecular FormulaC19H18F4N4O2S
Molecular Weight442.44 g/mol
Exact Mass442.11
IUPAC Name5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylindole
SMILESCN1CC=C(c2cn(S(=O)(=O)c3cn(C)nc3C(F)(F)F)c3ccc(F)cc23)CC1
InChIInChI=1S/C19H18F4N4O2S/c1-25-7-5-12(6-8-25)15-10-27(16-4-3-13(20)9-14(15)16)30(28,29)17-11-26(2)24-18(17)19(21,22)23/h3-5,9-11H,6-8H2,1-2H3
InChIKeyNBSCGLXSSAAWPU-UHFFFAOYSA-N
XLogP3.49
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 53.49
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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylindole?
The IUPAC name of 5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylindole (CID 24743560) is 5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylindole.
What is the SMILES notation for 5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylindole?
The canonical SMILES for 5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylindole is CN1CC=C(c2cn(S(=O)(=O)c3cn(C)nc3C(F)(F)F)c3ccc(F)cc23)CC1.
What is the InChIKey of 5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylindole?
The InChIKey is NBSCGLXSSAAWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N4O2S/c1-25-7-5-12(6-8-25)15-10-27(16-4-3-13(20)9-14(15)16)30(28,29)17-11-26(2)24-18(17)19(21,22)23/h3-5,9-11H,6-8H2,1-2H3.
What are the key properties of 5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylindole?
5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylindole has a molecular weight of 442.44 g/mol, XLogP of 3.49, 3 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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylindole is sourced from PubChem (CID 24743560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).