5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-N,N,1-trimethylpyrazole-3-carboxamide

C27H22F2N4O3S — CID 58200571

IUPAC5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-N,N,1-trimethylpyrazole-3-carboxamide
SMILESCN(C)C(=O)c1cc(-c2ccc3c(c2)cc(-c2c(F)cccc2F)n3S(=O)(=O)c2ccccc2)n(C)n1
InChIInChI=1S/C27H22F2N4O3S/c1-31(2)27(34)22-16-24(32(3)30-22)17-12-13-23-18(14-17)15-25(26-20(28)10-7-11-21(26)29)33(23)37(35,36)19-8-5-4-6-9-19/h4-16H,1-3H3
InChIKeyKFKACOQNRDLFSK-UHFFFAOYSA-N
MW520.56 g/mol
LogP4.93
Rot. Bonds5

About 5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-N,N,1-trimethylpyrazole-3-carboxamide

5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-N,N,1-trimethylpyrazole-3-carboxamide (PubChem CID 58200571) has the molecular formula C27H22F2N4O3S and a molecular weight of 520.56 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-N,N,1-trimethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-N,N,1-trimethylpyrazole-3-carboxamide
PubChem CID58200571
Molecular FormulaC27H22F2N4O3S
Molecular Weight520.56 g/mol
Exact Mass520.14
IUPAC Name5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-N,N,1-trimethylpyrazole-3-carboxamide
SMILESCN(C)C(=O)c1cc(-c2ccc3c(c2)cc(-c2c(F)cccc2F)n3S(=O)(=O)c2ccccc2)n(C)n1
InChIInChI=1S/C27H22F2N4O3S/c1-31(2)27(34)22-16-24(32(3)30-22)17-12-13-23-18(14-17)15-25(26-20(28)10-7-11-21(26)29)33(23)37(35,36)19-8-5-4-6-9-19/h4-16H,1-3H3
InChIKeyKFKACOQNRDLFSK-UHFFFAOYSA-N
XLogP4.93
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-N,N,1-trimethylpyrazole-3-carboxamide?
The IUPAC name of 5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-N,N,1-trimethylpyrazole-3-carboxamide (CID 58200571) is 5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-N,N,1-trimethylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-N,N,1-trimethylpyrazole-3-carboxamide?
The canonical SMILES for 5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-N,N,1-trimethylpyrazole-3-carboxamide is CN(C)C(=O)c1cc(-c2ccc3c(c2)cc(-c2c(F)cccc2F)n3S(=O)(=O)c2ccccc2)n(C)n1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-N,N,1-trimethylpyrazole-3-carboxamide?
The InChIKey is KFKACOQNRDLFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N4O3S/c1-31(2)27(34)22-16-24(32(3)30-22)17-12-13-23-18(14-17)15-25(26-20(28)10-7-11-21(26)29)33(23)37(35,36)19-8-5-4-6-9-19/h4-16H,1-3H3.
What are the key properties of 5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-N,N,1-trimethylpyrazole-3-carboxamide?
5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-N,N,1-trimethylpyrazole-3-carboxamide has a molecular weight of 520.56 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-N,N,1-trimethylpyrazole-3-carboxamide is sourced from PubChem (CID 58200571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).