tert-butyl 4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate

C34H31F5N6O5S — CID 53262270

IUPACtert-butyl 4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)c6ccc(C(F)(F)F)cc6)c5F)c4c3)cn2)CC1
InChIInChI=1S/C34H31F5N6O5S/c1-33(2,3)50-32(47)44-12-10-22(11-13-44)45-18-20(16-42-45)19-14-24-25(17-41-31(24)40-15-19)30(46)28-26(35)8-9-27(29(28)36)43-51(48,49)23-6-4-21(5-7-23)34(37,38)39/h4-9,14-18,22,43H,10-13H2,1-3H3,(H,40,41)
InChIKeyPPLOOKXMYHRJAW-UHFFFAOYSA-N
MW730.72 g/mol
LogP7.33
Rot. Bonds7

About tert-butyl 4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 53262270) has the molecular formula C34H31F5N6O5S and a molecular weight of 730.72 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID53262270
Molecular FormulaC34H31F5N6O5S
Molecular Weight730.72 g/mol
Exact Mass730.20
IUPAC Nametert-butyl 4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)c6ccc(C(F)(F)F)cc6)c5F)c4c3)cn2)CC1
InChIInChI=1S/C34H31F5N6O5S/c1-33(2,3)50-32(47)44-12-10-22(11-13-44)45-18-20(16-42-45)19-14-24-25(17-41-31(24)40-15-19)30(46)28-26(35)8-9-27(29(28)36)43-51(48,49)23-6-4-21(5-7-23)34(37,38)39/h4-9,14-18,22,43H,10-13H2,1-3H3,(H,40,41)
InChIKeyPPLOOKXMYHRJAW-UHFFFAOYSA-N
XLogP7.33
TPSA139.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.72
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 53262270) is tert-butyl 4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)c6ccc(C(F)(F)F)cc6)c5F)c4c3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is PPLOOKXMYHRJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F5N6O5S/c1-33(2,3)50-32(47)44-12-10-22(11-13-44)45-18-20(16-42-45)19-14-24-25(17-41-31(24)40-15-19)30(46)28-26(35)8-9-27(29(28)36)43-51(48,49)23-6-4-21(5-7-23)34(37,38)39/h4-9,14-18,22,43H,10-13H2,1-3H3,(H,40,41).
What are the key properties of tert-butyl 4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 730.72 g/mol, XLogP of 7.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 53262270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).