tert-butyl 9-[2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-6-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate

C33H36FN7O2 — CID 58046358

About tert-butyl 9-[2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-6-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate

tert-butyl 9-[2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-6-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate (PubChem CID 58046358) has the molecular formula C33H36FN7O2 and a molecular weight of 581.70 g/mol. Its IUPAC name is tert-butyl 9-[2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-6-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 9-[2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-6-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate
• PubChem CID: 58046358
• Molecular Formula: C33H36FN7O2
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.29
• IUPAC Name: tert-butyl 9-[2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-6-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC2(CCN(c3ccc4nc(-c5ccc(F)cc5)c(-c5ccnc6[nH]ccc56)n4n3)CC2)C1
• InChI: InChI=1S/C33H36FN7O2/c1-32(2,3)43-31(42)40-18-4-13-33(21-40)14-19-39(20-15-33)27-10-9-26-37-28(22-5-7-23(34)8-6-22)29(41(26)38-27)24-11-16-35-30-25(24)12-17-36-30/h5-12,16-17H,4,13-15,18-21H2,1-3H3,(H,35,36)
• InChIKey: GWIKEJWWNXHPIP-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 91.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-6-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate?

The IUPAC name of tert-butyl 9-[2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-6-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate (CID 58046358) is tert-butyl 9-[2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-6-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate.

What is the SMILES notation for tert-butyl 9-[2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-6-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate?

The canonical SMILES for tert-butyl 9-[2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-6-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate is CC(C)(C)OC(=O)N1CCCC2(CCN(c3ccc4nc(-c5ccc(F)cc5)c(-c5ccnc6[nH]ccc56)n4n3)CC2)C1.

What is the InChIKey of tert-butyl 9-[2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-6-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate?

The InChIKey is GWIKEJWWNXHPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN7O2/c1-32(2,3)43-31(42)40-18-4-13-33(21-40)14-19-39(20-15-33)27-10-9-26-37-28(22-5-7-23(34)8-6-22)29(41(26)38-27)24-11-16-35-30-25(24)12-17-36-30/h5-12,16-17H,4,13-15,18-21H2,1-3H3,(H,35,36).

What are the key properties of tert-butyl 9-[2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-6-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate?

tert-butyl 9-[2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-6-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate has a molecular weight of 581.70 g/mol, XLogP of 6.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 9-[2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-6-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate is sourced from PubChem (CID 58046358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).