tert-butyl (2S)-2-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate

C31H33N7O5S — CID 142547785

IUPACtert-butyl (2S)-2-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H33N7O5S/c1-31(2,3)43-30(40)36-18-8-12-27(36)29(39)33-16-13-21-19-24-23(25-20-35-38-26(25)11-7-15-34-38)14-17-32-28(24)37(21)44(41,42)22-9-5-4-6-10-22/h4-7,9-11,14-15,17,19-20,27H,8,12-13,16,18H2,1-3H3,(H,33,39)/t27-/m0/s1
InChIKeyAOUOJGLBIVAZLX-MHZLTWQESA-N
MW615.72 g/mol
LogP4.04
Rot. Bonds7

About tert-butyl (2S)-2-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 142547785) has the molecular formula C31H33N7O5S and a molecular weight of 615.72 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID142547785
Molecular FormulaC31H33N7O5S
Molecular Weight615.72 g/mol
Exact Mass615.23
IUPAC Nametert-butyl (2S)-2-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H33N7O5S/c1-31(2,3)43-30(40)36-18-8-12-27(36)29(39)33-16-13-21-19-24-23(25-20-35-38-26(25)11-7-15-34-38)14-17-32-28(24)37(21)44(41,42)22-9-5-4-6-10-22/h4-7,9-11,14-15,17,19-20,27H,8,12-13,16,18H2,1-3H3,(H,33,39)/t27-/m0/s1
InChIKeyAOUOJGLBIVAZLX-MHZLTWQESA-N
XLogP4.04
TPSA140.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.72
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2S)-2-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate (CID 142547785) is tert-butyl (2S)-2-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is AOUOJGLBIVAZLX-MHZLTWQESA-N. The full InChI is InChI=1S/C31H33N7O5S/c1-31(2,3)43-30(40)36-18-8-12-27(36)29(39)33-16-13-21-19-24-23(25-20-35-38-26(25)11-7-15-34-38)14-17-32-28(24)37(21)44(41,42)22-9-5-4-6-10-22/h4-7,9-11,14-15,17,19-20,27H,8,12-13,16,18H2,1-3H3,(H,33,39)/t27-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 615.72 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142547785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).