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

C27H32F2N6O3 — CID 66684929

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

tert-butyl 4-[[6-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 66684929) has the molecular formula C27H32F2N6O3 and a molecular weight of 526.59 g/mol. Its IUPAC name is tert-butyl 4-[[6-[(2R,4S)-4-fluoro-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-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 66684929
• Molecular Formula: C27H32F2N6O3
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.25
• IUPAC Name: tert-butyl 4-[[6-[(2R,4S)-4-fluoro-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(N4C[C@@H](F)C[C@@H]4c4cccc(F)c4)nn23)CC1
• InChI: InChI=1S/C27H32F2N6O3/c1-27(2,3)38-26(37)33-11-9-20(10-12-33)31-25(36)22-15-30-23-7-8-24(32-35(22)23)34-16-19(29)14-21(34)17-5-4-6-18(28)13-17/h4-8,13,15,19-21H,9-12,14,16H2,1-3H3,(H,31,36)/t19-,21+/m0/s1
• InChIKey: NLBRLXSOZCXAAG-PZJWPPBQSA-N
• XLogP: 4.29
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[(2R,4S)-4-fluoro-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-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate (CID 66684929) is tert-butyl 4-[[6-[(2R,4S)-4-fluoro-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-[(2R,4S)-4-fluoro-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-[(2R,4S)-4-fluoro-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(N4C[C@@H](F)C[C@@H]4c4cccc(F)c4)nn23)CC1.

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

The InChIKey is NLBRLXSOZCXAAG-PZJWPPBQSA-N. The full InChI is InChI=1S/C27H32F2N6O3/c1-27(2,3)38-26(37)33-11-9-20(10-12-33)31-25(36)22-15-30-23-7-8-24(32-35(22)23)34-16-19(29)14-21(34)17-5-4-6-18(28)13-17/h4-8,13,15,19-21H,9-12,14,16H2,1-3H3,(H,31,36)/t19-,21+/m0/s1.

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

tert-butyl 4-[[6-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 526.59 g/mol, XLogP of 4.29, 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-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 66684929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).