4-[[4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylic acid

C24H22F2N4O4S — CID 118064804

IUPAC4-[[4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Cn2cc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)c(F)cc34)cn2)CC1
InChIInChI=1S/C24H22F2N4O4S/c25-21-10-19-20(17-12-27-29(14-17)13-16-6-8-28(9-7-16)24(31)32)15-30(23(19)11-22(21)26)35(33,34)18-4-2-1-3-5-18/h1-5,10-12,14-16H,6-9,13H2,(H,31,32)
InChIKeyHGLJVXSQXNRQII-UHFFFAOYSA-N
MW500.53 g/mol
LogP4.41
Rot. Bonds5

About 4-[[4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylic acid

4-[[4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylic acid (PubChem CID 118064804) has the molecular formula C24H22F2N4O4S and a molecular weight of 500.53 g/mol. Its IUPAC name is 4-[[4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylic acid
PubChem CID118064804
Molecular FormulaC24H22F2N4O4S
Molecular Weight500.53 g/mol
Exact Mass500.13
IUPAC Name4-[[4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Cn2cc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)c(F)cc34)cn2)CC1
InChIInChI=1S/C24H22F2N4O4S/c25-21-10-19-20(17-12-27-29(14-17)13-16-6-8-28(9-7-16)24(31)32)15-30(23(19)11-22(21)26)35(33,34)18-4-2-1-3-5-18/h1-5,10-12,14-16H,6-9,13H2,(H,31,32)
InChIKeyHGLJVXSQXNRQII-UHFFFAOYSA-N
XLogP4.41
TPSA97.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylic acid (CID 118064804) is 4-[[4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(Cn2cc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)c(F)cc34)cn2)CC1.
What is the InChIKey of 4-[[4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylic acid?
The InChIKey is HGLJVXSQXNRQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O4S/c25-21-10-19-20(17-12-27-29(14-17)13-16-6-8-28(9-7-16)24(31)32)15-30(23(19)11-22(21)26)35(33,34)18-4-2-1-3-5-18/h1-5,10-12,14-16H,6-9,13H2,(H,31,32).
What are the key properties of 4-[[4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylic acid?
4-[[4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylic acid has a molecular weight of 500.53 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118064804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).