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

C27H33FN6O3 — CID 66688436

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

2-tert-butyl-4-[[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 66688436) has the molecular formula C27H33FN6O3 and a molecular weight of 508.60 g/mol. Its IUPAC name is 2-tert-butyl-4-[[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylic acid
• PubChem CID: 66688436
• Molecular Formula: C27H33FN6O3
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.26
• IUPAC Name: 2-tert-butyl-4-[[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylic acid
• SMILES: CC(C)(C)C1CC(NC(=O)c2cnc3ccc(N4CCCC4c4cccc(F)c4)nn23)CCN1C(=O)O
• InChI: InChI=1S/C27H33FN6O3/c1-27(2,3)22-15-19(11-13-33(22)26(36)37)30-25(35)21-16-29-23-9-10-24(31-34(21)23)32-12-5-8-20(32)17-6-4-7-18(28)14-17/h4,6-7,9-10,14,16,19-20,22H,5,8,11-13,15H2,1-3H3,(H,30,35)(H,36,37)
• InChIKey: RTCVETXKABTGQJ-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 103.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-tert-butyl-4-[[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylic acid (CID 66688436) is 2-tert-butyl-4-[[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylic acid.

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

The canonical SMILES for 2-tert-butyl-4-[[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylic acid is CC(C)(C)C1CC(NC(=O)c2cnc3ccc(N4CCCC4c4cccc(F)c4)nn23)CCN1C(=O)O.

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

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

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

2-tert-butyl-4-[[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 508.60 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 66688436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).