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

C33H49FN6O6 — CID 171798541

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

tert-butyl 4-[[5-[(3R)-1-(1-fluorocyclopropanecarbonyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate (PubChem CID 171798541) has the molecular formula C33H49FN6O6 and a molecular weight of 644.79 g/mol. Its IUPAC name is tert-butyl 4-[[5-[(3R)-1-(1-fluorocyclopropanecarbonyl)piperidin-3-yl]oxy-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-[(3R)-1-(1-fluorocyclopropanecarbonyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 171798541
• Molecular Formula: C33H49FN6O6
• Molecular Weight: 644.79 g/mol
• Exact Mass: 644.37
• IUPAC Name: tert-butyl 4-[[5-[(3R)-1-(1-fluorocyclopropanecarbonyl)piperidin-3-yl]oxy-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(O[C@@H]3CCCN(C(=O)C4(F)CC4)C3)nc12
• InChI: InChI=1S/C33H49FN6O6/c1-21(2)24-19-35-40-26(18-25(36-27(24)40)44-23-10-9-15-38(20-23)28(41)33(34)13-14-33)39(30(43)46-32(6,7)8)22-11-16-37(17-12-22)29(42)45-31(3,4)5/h18-19,21-23H,9-17,20H2,1-8H3/t23-/m1/s1
• InChIKey: HUKWAGIVINWQQQ-HSZRJFAPSA-N
• XLogP: 5.87
• TPSA: 118.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.79
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[(3R)-1-(1-fluorocyclopropanecarbonyl)piperidin-3-yl]oxy-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-[(3R)-1-(1-fluorocyclopropanecarbonyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate (CID 171798541) is tert-butyl 4-[[5-[(3R)-1-(1-fluorocyclopropanecarbonyl)piperidin-3-yl]oxy-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-[(3R)-1-(1-fluorocyclopropanecarbonyl)piperidin-3-yl]oxy-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-[(3R)-1-(1-fluorocyclopropanecarbonyl)piperidin-3-yl]oxy-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(O[C@@H]3CCCN(C(=O)C4(F)CC4)C3)nc12.

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

The InChIKey is HUKWAGIVINWQQQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H49FN6O6/c1-21(2)24-19-35-40-26(18-25(36-27(24)40)44-23-10-9-15-38(20-23)28(41)33(34)13-14-33)39(30(43)46-32(6,7)8)22-11-16-37(17-12-22)29(42)45-31(3,4)5/h18-19,21-23H,9-17,20H2,1-8H3/t23-/m1/s1.

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

tert-butyl 4-[[5-[(3R)-1-(1-fluorocyclopropanecarbonyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate has a molecular weight of 644.79 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[5-[(3R)-1-(1-fluorocyclopropanecarbonyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 171798541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).