4-[3-(3-tert-butyl-5-methyl-1,2,4-triazol-4-yl)-2-(difluoromethyl)-6-fluoro-4-methylphenyl]-1-cyclopropylsulfonylindole

C26H27F3N4O2S — CID 153394811

IUPAC4-[3-(3-tert-butyl-5-methyl-1,2,4-triazol-4-yl)-2-(difluoromethyl)-6-fluoro-4-methylphenyl]-1-cyclopropylsulfonylindole
SMILESCc1cc(F)c(-c2cccc3c2ccn3S(=O)(=O)C2CC2)c(C(F)F)c1-n1c(C)nnc1C(C)(C)C
InChIInChI=1S/C26H27F3N4O2S/c1-14-13-19(27)21(22(24(28)29)23(14)33-15(2)30-31-25(33)26(3,4)5)18-7-6-8-20-17(18)11-12-32(20)36(34,35)16-9-10-16/h6-8,11-13,16,24H,9-10H2,1-5H3
InChIKeyHMCMCEUIOICWRQ-UHFFFAOYSA-N
MW516.59 g/mol
LogP6.22
Rot. Bonds5

About 4-[3-(3-tert-butyl-5-methyl-1,2,4-triazol-4-yl)-2-(difluoromethyl)-6-fluoro-4-methylphenyl]-1-cyclopropylsulfonylindole

4-[3-(3-tert-butyl-5-methyl-1,2,4-triazol-4-yl)-2-(difluoromethyl)-6-fluoro-4-methylphenyl]-1-cyclopropylsulfonylindole (PubChem CID 153394811) has the molecular formula C26H27F3N4O2S and a molecular weight of 516.59 g/mol. Its IUPAC name is 4-[3-(3-tert-butyl-5-methyl-1,2,4-triazol-4-yl)-2-(difluoromethyl)-6-fluoro-4-methylphenyl]-1-cyclopropylsulfonylindole.

Molecular Properties

Compound Name4-[3-(3-tert-butyl-5-methyl-1,2,4-triazol-4-yl)-2-(difluoromethyl)-6-fluoro-4-methylphenyl]-1-cyclopropylsulfonylindole
PubChem CID153394811
Molecular FormulaC26H27F3N4O2S
Molecular Weight516.59 g/mol
Exact Mass516.18
IUPAC Name4-[3-(3-tert-butyl-5-methyl-1,2,4-triazol-4-yl)-2-(difluoromethyl)-6-fluoro-4-methylphenyl]-1-cyclopropylsulfonylindole
SMILESCc1cc(F)c(-c2cccc3c2ccn3S(=O)(=O)C2CC2)c(C(F)F)c1-n1c(C)nnc1C(C)(C)C
InChIInChI=1S/C26H27F3N4O2S/c1-14-13-19(27)21(22(24(28)29)23(14)33-15(2)30-31-25(33)26(3,4)5)18-7-6-8-20-17(18)11-12-32(20)36(34,35)16-9-10-16/h6-8,11-13,16,24H,9-10H2,1-5H3
InChIKeyHMCMCEUIOICWRQ-UHFFFAOYSA-N
XLogP6.22
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-tert-butyl-5-methyl-1,2,4-triazol-4-yl)-2-(difluoromethyl)-6-fluoro-4-methylphenyl]-1-cyclopropylsulfonylindole?
The IUPAC name of 4-[3-(3-tert-butyl-5-methyl-1,2,4-triazol-4-yl)-2-(difluoromethyl)-6-fluoro-4-methylphenyl]-1-cyclopropylsulfonylindole (CID 153394811) is 4-[3-(3-tert-butyl-5-methyl-1,2,4-triazol-4-yl)-2-(difluoromethyl)-6-fluoro-4-methylphenyl]-1-cyclopropylsulfonylindole.
What is the SMILES notation for 4-[3-(3-tert-butyl-5-methyl-1,2,4-triazol-4-yl)-2-(difluoromethyl)-6-fluoro-4-methylphenyl]-1-cyclopropylsulfonylindole?
The canonical SMILES for 4-[3-(3-tert-butyl-5-methyl-1,2,4-triazol-4-yl)-2-(difluoromethyl)-6-fluoro-4-methylphenyl]-1-cyclopropylsulfonylindole is Cc1cc(F)c(-c2cccc3c2ccn3S(=O)(=O)C2CC2)c(C(F)F)c1-n1c(C)nnc1C(C)(C)C.
What is the InChIKey of 4-[3-(3-tert-butyl-5-methyl-1,2,4-triazol-4-yl)-2-(difluoromethyl)-6-fluoro-4-methylphenyl]-1-cyclopropylsulfonylindole?
The InChIKey is HMCMCEUIOICWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O2S/c1-14-13-19(27)21(22(24(28)29)23(14)33-15(2)30-31-25(33)26(3,4)5)18-7-6-8-20-17(18)11-12-32(20)36(34,35)16-9-10-16/h6-8,11-13,16,24H,9-10H2,1-5H3.
What are the key properties of 4-[3-(3-tert-butyl-5-methyl-1,2,4-triazol-4-yl)-2-(difluoromethyl)-6-fluoro-4-methylphenyl]-1-cyclopropylsulfonylindole?
4-[3-(3-tert-butyl-5-methyl-1,2,4-triazol-4-yl)-2-(difluoromethyl)-6-fluoro-4-methylphenyl]-1-cyclopropylsulfonylindole has a molecular weight of 516.59 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-tert-butyl-5-methyl-1,2,4-triazol-4-yl)-2-(difluoromethyl)-6-fluoro-4-methylphenyl]-1-cyclopropylsulfonylindole is sourced from PubChem (CID 153394811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).