tert-butyl 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate

C25H37F2N5O5 — CID 171798747

About tert-butyl 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate (PubChem CID 171798747) has the molecular formula C25H37F2N5O5 and a molecular weight of 525.60 g/mol. Its IUPAC name is tert-butyl 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 171798747
• Molecular Formula: C25H37F2N5O5
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.28
• IUPAC Name: tert-butyl 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
• SMILES: CC(C)c1cnn2c(N(C(=O)OC(C)(C)C)C3CCN(C(=O)OC(C)(C)C)CC3)cc(OC(F)F)nc12
• InChI: InChI=1S/C25H37F2N5O5/c1-15(2)17-14-28-32-19(13-18(29-20(17)32)35-21(26)27)31(23(34)37-25(6,7)8)16-9-11-30(12-10-16)22(33)36-24(3,4)5/h13-16,21H,9-12H2,1-8H3
• InChIKey: IWUMZFAXYJOHKK-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 98.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate (CID 171798747) is tert-butyl 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate is CC(C)c1cnn2c(N(C(=O)OC(C)(C)C)C3CCN(C(=O)OC(C)(C)C)CC3)cc(OC(F)F)nc12.

What is the InChIKey of tert-butyl 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate?

The InChIKey is IWUMZFAXYJOHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F2N5O5/c1-15(2)17-14-28-32-19(13-18(29-20(17)32)35-21(26)27)31(23(34)37-25(6,7)8)16-9-11-30(12-10-16)22(33)36-24(3,4)5/h13-16,21H,9-12H2,1-8H3.

What are the key properties of tert-butyl 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate?

tert-butyl 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate has a molecular weight of 525.60 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 171798747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).