2-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]-1,3-oxazole

C27H18F2N4O3S — CID 58200629

IUPAC2-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]-1,3-oxazole
SMILESCn1nc(-c2ncco2)cc1-c1ccc2c(c1)cc(-c1c(F)cccc1F)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H18F2N4O3S/c1-32-24(16-22(31-32)27-30-12-13-36-27)17-10-11-23-18(14-17)15-25(26-20(28)8-5-9-21(26)29)33(23)37(34,35)19-6-3-2-4-7-19/h2-16H,1H3
InChIKeyHRDJKRPXOLGNBX-UHFFFAOYSA-N
MW516.53 g/mol
LogP5.88
Rot. Bonds5

About 2-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]-1,3-oxazole

2-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]-1,3-oxazole (PubChem CID 58200629) has the molecular formula C27H18F2N4O3S and a molecular weight of 516.53 g/mol. Its IUPAC name is 2-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]-1,3-oxazole.

Molecular Properties

Compound Name2-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]-1,3-oxazole
PubChem CID58200629
Molecular FormulaC27H18F2N4O3S
Molecular Weight516.53 g/mol
Exact Mass516.11
IUPAC Name2-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]-1,3-oxazole
SMILESCn1nc(-c2ncco2)cc1-c1ccc2c(c1)cc(-c1c(F)cccc1F)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H18F2N4O3S/c1-32-24(16-22(31-32)27-30-12-13-36-27)17-10-11-23-18(14-17)15-25(26-20(28)8-5-9-21(26)29)33(23)37(34,35)19-6-3-2-4-7-19/h2-16H,1H3
InChIKeyHRDJKRPXOLGNBX-UHFFFAOYSA-N
XLogP5.88
TPSA82.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.53
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]-1,3-oxazole?
The IUPAC name of 2-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]-1,3-oxazole (CID 58200629) is 2-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]-1,3-oxazole.
What is the SMILES notation for 2-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]-1,3-oxazole?
The canonical SMILES for 2-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]-1,3-oxazole is Cn1nc(-c2ncco2)cc1-c1ccc2c(c1)cc(-c1c(F)cccc1F)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]-1,3-oxazole?
The InChIKey is HRDJKRPXOLGNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F2N4O3S/c1-32-24(16-22(31-32)27-30-12-13-36-27)17-10-11-23-18(14-17)15-25(26-20(28)8-5-9-21(26)29)33(23)37(34,35)19-6-3-2-4-7-19/h2-16H,1H3.
What are the key properties of 2-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]-1,3-oxazole?
2-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]-1,3-oxazole has a molecular weight of 516.53 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]-1,3-oxazole is sourced from PubChem (CID 58200629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).