tert-butyl 4-[4-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

C32H40FN9O4 — CID 171477946

About tert-butyl 4-[4-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 171477946) has the molecular formula C32H40FN9O4 and a molecular weight of 633.73 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 171477946
• Molecular Formula: C32H40FN9O4
• Molecular Weight: 633.73 g/mol
• Exact Mass: 633.32
• IUPAC Name: tert-butyl 4-[4-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: Cc1cc(-c2nc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)ncc2F)ccc1CNC(=O)c1noc(C(C)(C)C)n1
• InChI: InChI=1S/C32H40FN9O4/c1-19-14-20(8-9-21(19)15-34-27(43)26-39-28(46-40-26)31(2,3)4)25-24(33)17-35-29(38-25)37-22-16-36-42(18-22)23-10-12-41(13-11-23)30(44)45-32(5,6)7/h8-9,14,16-18,23H,10-13,15H2,1-7H3,(H,34,43)(H,35,37,38)
• InChIKey: NXUDXFIMQNIWBK-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 153.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	633.73
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 171477946) is tert-butyl 4-[4-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is Cc1cc(-c2nc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)ncc2F)ccc1CNC(=O)c1noc(C(C)(C)C)n1.

What is the InChIKey of tert-butyl 4-[4-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is NXUDXFIMQNIWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN9O4/c1-19-14-20(8-9-21(19)15-34-27(43)26-39-28(46-40-26)31(2,3)4)25-24(33)17-35-29(38-25)37-22-16-36-42(18-22)23-10-12-41(13-11-23)30(44)45-32(5,6)7/h8-9,14,16-18,23H,10-13,15H2,1-7H3,(H,34,43)(H,35,37,38).

What are the key properties of tert-butyl 4-[4-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 633.73 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171477946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).