3-[1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]-2-methylindole

C26H27F3N4O2S — CID 50779839

IUPAC3-[1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]-2-methylindole
SMILESCc1c(S(=O)(=O)N2CCC(c3c(C)n(Cc4ccc(F)cc4)c4ccccc34)CC2)cnn1C(F)F
InChIInChI=1S/C26H27F3N4O2S/c1-17-24(15-30-33(17)26(28)29)36(34,35)31-13-11-20(12-14-31)25-18(2)32(23-6-4-3-5-22(23)25)16-19-7-9-21(27)10-8-19/h3-10,15,20,26H,11-14,16H2,1-2H3
InChIKeyJEHRESQRGHEPGD-UHFFFAOYSA-N
MW516.59 g/mol
LogP5.61
Rot. Bonds6

About 3-[1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]-2-methylindole

3-[1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]-2-methylindole (PubChem CID 50779839) has the molecular formula C26H27F3N4O2S and a molecular weight of 516.59 g/mol. Its IUPAC name is 3-[1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]-2-methylindole.

Molecular Properties

Compound Name3-[1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]-2-methylindole
PubChem CID50779839
Molecular FormulaC26H27F3N4O2S
Molecular Weight516.59 g/mol
Exact Mass516.18
IUPAC Name3-[1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]-2-methylindole
SMILESCc1c(S(=O)(=O)N2CCC(c3c(C)n(Cc4ccc(F)cc4)c4ccccc34)CC2)cnn1C(F)F
InChIInChI=1S/C26H27F3N4O2S/c1-17-24(15-30-33(17)26(28)29)36(34,35)31-13-11-20(12-14-31)25-18(2)32(23-6-4-3-5-22(23)25)16-19-7-9-21(27)10-8-19/h3-10,15,20,26H,11-14,16H2,1-2H3
InChIKeyJEHRESQRGHEPGD-UHFFFAOYSA-N
XLogP5.61
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]-2-methylindole?
The IUPAC name of 3-[1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]-2-methylindole (CID 50779839) is 3-[1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]-2-methylindole.
What is the SMILES notation for 3-[1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]-2-methylindole?
The canonical SMILES for 3-[1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]-2-methylindole is Cc1c(S(=O)(=O)N2CCC(c3c(C)n(Cc4ccc(F)cc4)c4ccccc34)CC2)cnn1C(F)F.
What is the InChIKey of 3-[1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]-2-methylindole?
The InChIKey is JEHRESQRGHEPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O2S/c1-17-24(15-30-33(17)26(28)29)36(34,35)31-13-11-20(12-14-31)25-18(2)32(23-6-4-3-5-22(23)25)16-19-7-9-21(27)10-8-19/h3-10,15,20,26H,11-14,16H2,1-2H3.
What are the key properties of 3-[1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]-2-methylindole?
3-[1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]-2-methylindole has a molecular weight of 516.59 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]-2-methylindole is sourced from PubChem (CID 50779839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).