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

C33H51FN6O5 — CID 171798614

About tert-butyl 4-[[5-[(3R)-1-[(1-fluorocyclopropyl)methyl]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-fluorocyclopropyl)methyl]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 171798614) has the molecular formula C33H51FN6O5 and a molecular weight of 630.81 g/mol. Its IUPAC name is tert-butyl 4-[[5-[(3R)-1-[(1-fluorocyclopropyl)methyl]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-fluorocyclopropyl)methyl]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: 171798614
• Molecular Formula: C33H51FN6O5
• Molecular Weight: 630.81 g/mol
• Exact Mass: 630.39
• IUPAC Name: tert-butyl 4-[[5-[(3R)-1-[(1-fluorocyclopropyl)methyl]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(CC4(F)CC4)C3)nc12
• InChI: InChI=1S/C33H51FN6O5/c1-22(2)25-19-35-40-27(18-26(36-28(25)40)43-24-10-9-15-37(20-24)21-33(34)13-14-33)39(30(42)45-32(6,7)8)23-11-16-38(17-12-23)29(41)44-31(3,4)5/h18-19,22-24H,9-17,20-21H2,1-8H3/t24-/m1/s1
• InChIKey: ITGVQIXTWFWMER-XMMPIXPASA-N
• XLogP: 6.34
• TPSA: 101.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.81
LogP ≤ 5	6.34
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-fluorocyclopropyl)methyl]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-fluorocyclopropyl)methyl]piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate (CID 171798614) is tert-butyl 4-[[5-[(3R)-1-[(1-fluorocyclopropyl)methyl]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-fluorocyclopropyl)methyl]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-fluorocyclopropyl)methyl]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(CC4(F)CC4)C3)nc12.

What is the InChIKey of tert-butyl 4-[[5-[(3R)-1-[(1-fluorocyclopropyl)methyl]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 ITGVQIXTWFWMER-XMMPIXPASA-N. The full InChI is InChI=1S/C33H51FN6O5/c1-22(2)25-19-35-40-27(18-26(36-28(25)40)43-24-10-9-15-37(20-24)21-33(34)13-14-33)39(30(42)45-32(6,7)8)23-11-16-38(17-12-23)29(41)44-31(3,4)5/h18-19,22-24H,9-17,20-21H2,1-8H3/t24-/m1/s1.

What are the key properties of tert-butyl 4-[[5-[(3R)-1-[(1-fluorocyclopropyl)methyl]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-fluorocyclopropyl)methyl]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 630.81 g/mol, XLogP of 6.34, 7 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-fluorocyclopropyl)methyl]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 171798614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).