tert-butyl 4-[[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate

C27H33FN6O3 — CID 77178078

About tert-butyl 4-[[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 77178078) has the molecular formula C27H33FN6O3 and a molecular weight of 508.60 g/mol. Its IUPAC name is tert-butyl 4-[[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 77178078
• Molecular Formula: C27H33FN6O3
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.26
• IUPAC Name: tert-butyl 4-[[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(NC(=O)c2cnc3ccc(N4CCCC4c4cccc(F)c4)nn23)CC1
• InChI: InChI=1S/C27H33FN6O3/c1-27(2,3)37-26(36)32-14-11-20(12-15-32)30-25(35)22-17-29-23-9-10-24(31-34(22)23)33-13-5-8-21(33)18-6-4-7-19(28)16-18/h4,6-7,9-10,16-17,20-21H,5,8,11-15H2,1-3H3,(H,30,35)
• InChIKey: CLTANKGFDKDBJI-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate (CID 77178078) is tert-butyl 4-[[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)c2cnc3ccc(N4CCCC4c4cccc(F)c4)nn23)CC1.

What is the InChIKey of tert-butyl 4-[[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate?

The InChIKey is CLTANKGFDKDBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O3/c1-27(2,3)37-26(36)32-14-11-20(12-15-32)30-25(35)22-17-29-23-9-10-24(31-34(22)23)33-13-5-8-21(33)18-6-4-7-19(28)16-18/h4,6-7,9-10,16-17,20-21H,5,8,11-15H2,1-3H3,(H,30,35).

What are the key properties of tert-butyl 4-[[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate?

tert-butyl 4-[[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 508.60 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 77178078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).