tert-butyl 4-[4-[1-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

C26H26F3N9O4S — CID 134565751

About tert-butyl 4-[4-[1-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[1-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 134565751) has the molecular formula C26H26F3N9O4S and a molecular weight of 617.61 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[1-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 134565751
• Molecular Formula: C26H26F3N9O4S
• Molecular Weight: 617.61 g/mol
• Exact Mass: 617.18
• IUPAC Name: tert-butyl 4-[4-[1-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4cnn(S(=O)(=O)c5cnc6ccc(C(F)(F)F)nn56)c4c3)cn2)CC1
• InChI: InChI=1S/C26H26F3N9O4S/c1-25(2,3)42-24(39)35-8-6-18(7-9-35)36-15-17(12-32-36)16-10-20-19(30-11-16)13-33-38(20)43(40,41)23-14-31-22-5-4-21(26(27,28)29)34-37(22)23/h4-5,10-15,18H,6-9H2,1-3H3
• InChIKey: HZUBYNGFPMUQSW-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 142.40 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.61
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[1-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[1-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 134565751) is tert-butyl 4-[4-[1-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[1-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[1-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4cnn(S(=O)(=O)c5cnc6ccc(C(F)(F)F)nn56)c4c3)cn2)CC1.

What is the InChIKey of tert-butyl 4-[4-[1-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is HZUBYNGFPMUQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N9O4S/c1-25(2,3)42-24(39)35-8-6-18(7-9-35)36-15-17(12-32-36)16-10-20-19(30-11-16)13-33-38(20)43(40,41)23-14-31-22-5-4-21(26(27,28)29)34-37(22)23/h4-5,10-15,18H,6-9H2,1-3H3.

What are the key properties of tert-butyl 4-[4-[1-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[1-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 617.61 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[1-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]sulfonylpyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 134565751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).