tert-butyl 4-[4-[2-[(2S)-2-[[3-(3-fluorophenyl)-6-oxopyridazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate

C32H37FN8O4 — CID 142715526

About tert-butyl 4-[4-[2-[(2S)-2-[[3-(3-fluorophenyl)-6-oxopyridazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[2-[(2S)-2-[[3-(3-fluorophenyl)-6-oxopyridazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 142715526) has the molecular formula C32H37FN8O4 and a molecular weight of 616.70 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[(2S)-2-[[3-(3-fluorophenyl)-6-oxopyridazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[2-[(2S)-2-[[3-(3-fluorophenyl)-6-oxopyridazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 142715526
• Molecular Formula: C32H37FN8O4
• Molecular Weight: 616.70 g/mol
• Exact Mass: 616.29
• IUPAC Name: tert-butyl 4-[4-[2-[(2S)-2-[[3-(3-fluorophenyl)-6-oxopyridazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N4CCO[C@H](Cn5nc(-c6cccc(F)c6)ccc5=O)C4)nc3)cn2)CC1
• InChI: InChI=1S/C32H37FN8O4/c1-32(2,3)45-31(43)38-11-9-26(10-12-38)40-19-24(18-36-40)23-16-34-30(35-17-23)39-13-14-44-27(20-39)21-41-29(42)8-7-28(37-41)22-5-4-6-25(33)15-22/h4-8,15-19,26-27H,9-14,20-21H2,1-3H3/t27-/m0/s1
• InChIKey: BSXHRPGVYRNSAJ-MHZLTWQESA-N
• XLogP: 4.18
• TPSA: 120.50 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.70
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[(2S)-2-[[3-(3-fluorophenyl)-6-oxopyridazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[2-[(2S)-2-[[3-(3-fluorophenyl)-6-oxopyridazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 142715526) is tert-butyl 4-[4-[2-[(2S)-2-[[3-(3-fluorophenyl)-6-oxopyridazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[2-[(2S)-2-[[3-(3-fluorophenyl)-6-oxopyridazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[2-[(2S)-2-[[3-(3-fluorophenyl)-6-oxopyridazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N4CCO[C@H](Cn5nc(-c6cccc(F)c6)ccc5=O)C4)nc3)cn2)CC1.

What is the InChIKey of tert-butyl 4-[4-[2-[(2S)-2-[[3-(3-fluorophenyl)-6-oxopyridazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is BSXHRPGVYRNSAJ-MHZLTWQESA-N. The full InChI is InChI=1S/C32H37FN8O4/c1-32(2,3)45-31(43)38-11-9-26(10-12-38)40-19-24(18-36-40)23-16-34-30(35-17-23)39-13-14-44-27(20-39)21-41-29(42)8-7-28(37-41)22-5-4-6-25(33)15-22/h4-8,15-19,26-27H,9-14,20-21H2,1-3H3/t27-/m0/s1.

What are the key properties of tert-butyl 4-[4-[2-[(2S)-2-[[3-(3-fluorophenyl)-6-oxopyridazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[2-[(2S)-2-[[3-(3-fluorophenyl)-6-oxopyridazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 616.70 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[2-[(2S)-2-[[3-(3-fluorophenyl)-6-oxopyridazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 142715526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).