tert-butyl 4-[[4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate

C28H30F2N4O4S — CID 118060277

IUPACtert-butyl 4-[[4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2cc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)c(F)cc34)cn2)CC1
InChIInChI=1S/C28H30F2N4O4S/c1-28(2,3)38-27(35)32-11-9-19(10-12-32)16-33-17-20(15-31-33)23-18-34(26-14-25(30)24(29)13-22(23)26)39(36,37)21-7-5-4-6-8-21/h4-8,13-15,17-19H,9-12,16H2,1-3H3
InChIKeyAOZDAZHJTJPNJA-UHFFFAOYSA-N
MW556.64 g/mol
LogP5.67
Rot. Bonds5

About tert-butyl 4-[[4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 118060277) has the molecular formula C28H30F2N4O4S and a molecular weight of 556.64 g/mol. Its IUPAC name is tert-butyl 4-[[4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
PubChem CID118060277
Molecular FormulaC28H30F2N4O4S
Molecular Weight556.64 g/mol
Exact Mass556.20
IUPAC Nametert-butyl 4-[[4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2cc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)c(F)cc34)cn2)CC1
InChIInChI=1S/C28H30F2N4O4S/c1-28(2,3)38-27(35)32-11-9-19(10-12-32)16-33-17-20(15-31-33)23-18-34(26-14-25(30)24(29)13-22(23)26)39(36,37)21-7-5-4-6-8-21/h4-8,13-15,17-19H,9-12,16H2,1-3H3
InChIKeyAOZDAZHJTJPNJA-UHFFFAOYSA-N
XLogP5.67
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.64
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate (CID 118060277) is tert-butyl 4-[[4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cn2cc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)c(F)cc34)cn2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is AOZDAZHJTJPNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N4O4S/c1-28(2,3)38-27(35)32-11-9-19(10-12-32)16-33-17-20(15-31-33)23-18-34(26-14-25(30)24(29)13-22(23)26)39(36,37)21-7-5-4-6-8-21/h4-8,13-15,17-19H,9-12,16H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 556.64 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[1-(benzenesulfonyl)-5,6-difluoroindol-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 118060277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).