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

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

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Related Compounds

Tert-butyl 4-[5-(4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate
CID 127048787
8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10390024
4-(1-Benzenesulfonyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
CID 44388986
Tert-butyl 8-[(4-methylphenyl)sulfonylamino]pyrido[4,3-b]indole-5-carboxylate
CID 52949729
Propan-2-yl 4-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate
CID 127048482
(1,1-Difluoro-2-methylpropan-2-yl) 4-[5-(4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate
CID 127048820
(1,1-Difluoro-2-methylpropan-2-yl) 4-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate
CID 127050518
3-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine
CID 162773044
US11787780, Example 8
CID 164116154
US11787780, Example 10
CID 164116155
US11787780, Example 9
CID 164116156
2-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-2-phenylethanamine
CID 166627455

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).