tert-butyl 9-[[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate

C33H37N7O4S — CID 142547797

About tert-butyl 9-[[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate

tert-butyl 9-[[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 142547797) has the molecular formula C33H37N7O4S and a molecular weight of 627.77 g/mol. Its IUPAC name is tert-butyl 9-[[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 9-[[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate
• PubChem CID: 142547797
• Molecular Formula: C33H37N7O4S
• Molecular Weight: 627.77 g/mol
• Exact Mass: 627.26
• IUPAC Name: tert-butyl 9-[[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(CCCN(Cc3cc4c(-c5cnn6ncccc56)ccnc4n3S(=O)(=O)c3ccccc3)C2)C1
• InChI: InChI=1S/C33H37N7O4S/c1-32(2,3)44-31(41)38-18-14-33(23-38)13-8-17-37(22-33)21-24-19-27-26(28-20-36-40-29(28)11-7-15-35-40)12-16-34-30(27)39(24)45(42,43)25-9-5-4-6-10-25/h4-7,9-12,15-16,19-20H,8,13-14,17-18,21-23H2,1-3H3
• InChIKey: JUCFRMBSVCIFSL-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 114.93 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.77
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate?

The IUPAC name of tert-butyl 9-[[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate (CID 142547797) is tert-butyl 9-[[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate.

What is the SMILES notation for tert-butyl 9-[[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate?

The canonical SMILES for tert-butyl 9-[[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCCN(Cc3cc4c(-c5cnn6ncccc56)ccnc4n3S(=O)(=O)c3ccccc3)C2)C1.

What is the InChIKey of tert-butyl 9-[[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate?

The InChIKey is JUCFRMBSVCIFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O4S/c1-32(2,3)44-31(41)38-18-14-33(23-38)13-8-17-37(22-33)21-24-19-27-26(28-20-36-40-29(28)11-7-15-35-40)12-16-34-30(27)39(24)45(42,43)25-9-5-4-6-10-25/h4-7,9-12,15-16,19-20H,8,13-14,17-18,21-23H2,1-3H3.

What are the key properties of tert-butyl 9-[[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate?

tert-butyl 9-[[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 627.77 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 9-[[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 142547797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).