tert-butyl 4-[[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]piperidine-1-carboxylate

C24H27F3N4O4S — CID 59744476

IUPACtert-butyl 4-[[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2ccc(-c3ccnc4[nH]c(C(F)(F)F)cc34)cc2)CC1
InChIInChI=1S/C24H27F3N4O4S/c1-23(2,3)35-22(32)31-12-9-16(10-13-31)30-36(33,34)17-6-4-15(5-7-17)18-8-11-28-21-19(18)14-20(29-21)24(25,26)27/h4-8,11,14,16,30H,9-10,12-13H2,1-3H3,(H,28,29)
InChIKeyQSUUBMPTRVGSEX-UHFFFAOYSA-N
MW524.57 g/mol
LogP4.93
Rot. Bonds4

About tert-butyl 4-[[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]piperidine-1-carboxylate

tert-butyl 4-[[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 59744476) has the molecular formula C24H27F3N4O4S and a molecular weight of 524.57 g/mol. Its IUPAC name is tert-butyl 4-[[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]piperidine-1-carboxylate
PubChem CID59744476
Molecular FormulaC24H27F3N4O4S
Molecular Weight524.57 g/mol
Exact Mass524.17
IUPAC Nametert-butyl 4-[[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2ccc(-c3ccnc4[nH]c(C(F)(F)F)cc34)cc2)CC1
InChIInChI=1S/C24H27F3N4O4S/c1-23(2,3)35-22(32)31-12-9-16(10-13-31)30-36(33,34)17-6-4-15(5-7-17)18-8-11-28-21-19(18)14-20(29-21)24(25,26)27/h4-8,11,14,16,30H,9-10,12-13H2,1-3H3,(H,28,29)
InChIKeyQSUUBMPTRVGSEX-UHFFFAOYSA-N
XLogP4.93
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]piperidine-1-carboxylate (CID 59744476) is tert-butyl 4-[[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2ccc(-c3ccnc4[nH]c(C(F)(F)F)cc34)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is QSUUBMPTRVGSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O4S/c1-23(2,3)35-22(32)31-12-9-16(10-13-31)30-36(33,34)17-6-4-15(5-7-17)18-8-11-28-21-19(18)14-20(29-21)24(25,26)27/h4-8,11,14,16,30H,9-10,12-13H2,1-3H3,(H,28,29).
What are the key properties of tert-butyl 4-[[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]piperidine-1-carboxylate?
tert-butyl 4-[[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 524.57 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 59744476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).