N-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethyl]formamide;tert-butyl piperidine-1-carboxylate

C32H37N7O5S — CID 142547818

About N-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethyl]formamide;tert-butyl piperidine-1-carboxylate

N-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethyl]formamide;tert-butyl piperidine-1-carboxylate (PubChem CID 142547818) has the molecular formula C32H37N7O5S and a molecular weight of 631.76 g/mol. Its IUPAC name is N-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethyl]formamide;tert-butyl piperidine-1-carboxylate.

Molecular Properties

• Compound Name: N-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethyl]formamide;tert-butyl piperidine-1-carboxylate
• PubChem CID: 142547818
• Molecular Formula: C32H37N7O5S
• Molecular Weight: 631.76 g/mol
• Exact Mass: 631.26
• IUPAC Name: N-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethyl]formamide;tert-butyl piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCCC1.O=CNCCc1cc2c(-c3cnn4ncccc34)ccnc2n1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C22H18N6O3S.C10H19NO2/c29-15-23-11-8-16-13-19-18(20-14-26-28-21(20)7-4-10-25-28)9-12-24-22(19)27(16)32(30,31)17-5-2-1-3-6-17;1-10(2,3)13-9(12)11-7-5-4-6-8-11/h1-7,9-10,12-15H,8,11H2,(H,23,29);4-8H2,1-3H3
• InChIKey: BGBUFSZZTYQGAT-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 140.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.76
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethyl]formamide;tert-butyl piperidine-1-carboxylate?

The IUPAC name of N-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethyl]formamide;tert-butyl piperidine-1-carboxylate (CID 142547818) is N-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethyl]formamide;tert-butyl piperidine-1-carboxylate.

What is the SMILES notation for N-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethyl]formamide;tert-butyl piperidine-1-carboxylate?

The canonical SMILES for N-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethyl]formamide;tert-butyl piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1.O=CNCCc1cc2c(-c3cnn4ncccc34)ccnc2n1S(=O)(=O)c1ccccc1.

What is the InChIKey of N-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethyl]formamide;tert-butyl piperidine-1-carboxylate?

The InChIKey is BGBUFSZZTYQGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3S.C10H19NO2/c29-15-23-11-8-16-13-19-18(20-14-26-28-21(20)7-4-10-25-28)9-12-24-22(19)27(16)32(30,31)17-5-2-1-3-6-17;1-10(2,3)13-9(12)11-7-5-4-6-8-11/h1-7,9-10,12-15H,8,11H2,(H,23,29);4-8H2,1-3H3.

What are the key properties of N-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethyl]formamide;tert-butyl piperidine-1-carboxylate?

N-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethyl]formamide;tert-butyl piperidine-1-carboxylate has a molecular weight of 631.76 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethyl]formamide;tert-butyl piperidine-1-carboxylate is sourced from PubChem (CID 142547818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).