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

C32H35N7O5S — CID 142547740

IUPACtert-butyl (2R)-2-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H35N7O5S/c1-32(2,3)44-31(41)37-19-8-7-12-28(37)30(40)34-17-14-22-20-25-24(26-21-36-39-27(26)13-9-16-35-39)15-18-33-29(25)38(22)45(42,43)23-10-5-4-6-11-23/h4-6,9-11,13,15-16,18,20-21,28H,7-8,12,14,17,19H2,1-3H3,(H,34,40)/t28-/m1/s1
InChIKeyUHHAIAFVXUUFPC-MUUNZHRXSA-N
MW629.74 g/mol
LogP4.43
Rot. Bonds7

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

tert-butyl (2R)-2-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate (PubChem CID 142547740) has the molecular formula C32H35N7O5S and a molecular weight of 629.74 g/mol. Its IUPAC name is tert-butyl (2R)-2-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate
PubChem CID142547740
Molecular FormulaC32H35N7O5S
Molecular Weight629.74 g/mol
Exact Mass629.24
IUPAC Nametert-butyl (2R)-2-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H35N7O5S/c1-32(2,3)44-31(41)37-19-8-7-12-28(37)30(40)34-17-14-22-20-25-24(26-21-36-39-27(26)13-9-16-35-39)15-18-33-29(25)38(22)45(42,43)23-10-5-4-6-11-23/h4-6,9-11,13,15-16,18,20-21,28H,7-8,12,14,17,19H2,1-3H3,(H,34,40)/t28-/m1/s1
InChIKeyUHHAIAFVXUUFPC-MUUNZHRXSA-N
XLogP4.43
TPSA140.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.74
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate (CID 142547740) is tert-butyl (2R)-2-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl (2R)-2-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is UHHAIAFVXUUFPC-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H35N7O5S/c1-32(2,3)44-31(41)37-19-8-7-12-28(37)30(40)34-17-14-22-20-25-24(26-21-36-39-27(26)13-9-16-35-39)15-18-33-29(25)38(22)45(42,43)23-10-5-4-6-11-23/h4-6,9-11,13,15-16,18,20-21,28H,7-8,12,14,17,19H2,1-3H3,(H,34,40)/t28-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate?
tert-butyl (2R)-2-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 629.74 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 142547740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).