tert-butyl 4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidine-1-carboxylate

C27H29FN4O4S — CID 118060707

IUPACtert-butyl 4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cn2)CC1
InChIInChI=1S/C27H29FN4O4S/c1-27(2,3)36-26(33)30-13-11-21(12-14-30)31-17-19(16-29-31)24-18-32(25-15-20(28)9-10-23(24)25)37(34,35)22-7-5-4-6-8-22/h4-10,15-18,21H,11-14H2,1-3H3
InChIKeyJDBMMHYEVMJSSD-UHFFFAOYSA-N
MW524.62 g/mol
LogP5.45
Rot. Bonds4

About tert-butyl 4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 118060707) has the molecular formula C27H29FN4O4S and a molecular weight of 524.62 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID118060707
Molecular FormulaC27H29FN4O4S
Molecular Weight524.62 g/mol
Exact Mass524.19
IUPAC Nametert-butyl 4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cn2)CC1
InChIInChI=1S/C27H29FN4O4S/c1-27(2,3)36-26(33)30-13-11-21(12-14-30)31-17-19(16-29-31)24-18-32(25-15-20(28)9-10-23(24)25)37(34,35)22-7-5-4-6-8-22/h4-10,15-18,21H,11-14H2,1-3H3
InChIKeyJDBMMHYEVMJSSD-UHFFFAOYSA-N
XLogP5.45
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 55.45
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)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 118060707) is tert-butyl 4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is JDBMMHYEVMJSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4S/c1-27(2,3)36-26(33)30-13-11-21(12-14-30)31-17-19(16-29-31)24-18-32(25-15-20(28)9-10-23(24)25)37(34,35)22-7-5-4-6-8-22/h4-10,15-18,21H,11-14H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 524.62 g/mol, XLogP of 5.45, 4 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)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118060707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).