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

C28H42FN7O3 — CID 171798734

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

pyrrolidin-3-yl 4-[[5-[(3R)-1-[(1-fluorocyclopropyl)methyl]piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate (PubChem CID 171798734) has the molecular formula C28H42FN7O3 and a molecular weight of 543.69 g/mol. Its IUPAC name is pyrrolidin-3-yl 4-[[5-[(3R)-1-[(1-fluorocyclopropyl)methyl]piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: pyrrolidin-3-yl 4-[[5-[(3R)-1-[(1-fluorocyclopropyl)methyl]piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
• PubChem CID: 171798734
• Molecular Formula: C28H42FN7O3
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.33
• IUPAC Name: pyrrolidin-3-yl 4-[[5-[(3R)-1-[(1-fluorocyclopropyl)methyl]piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
• SMILES: CC(C)c1cnn2c(NC3CCN(C(=O)OC4CCNC4)CC3)cc(O[C@@H]3CCCN(CC4(F)CC4)C3)nc12
• InChI: InChI=1S/C28H42FN7O3/c1-19(2)23-16-31-36-24(32-20-6-12-35(13-7-20)27(37)39-21-5-10-30-15-21)14-25(33-26(23)36)38-22-4-3-11-34(17-22)18-28(29)8-9-28/h14,16,19-22,30,32H,3-13,15,17-18H2,1-2H3/t21?,22-/m1/s1
• InChIKey: MUPBXOOHPAWJLF-FOIFJWKZSA-N
• XLogP: 3.57
• TPSA: 96.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-3-yl 4-[[5-[(3R)-1-[(1-fluorocyclopropyl)methyl]piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate?

The IUPAC name of pyrrolidin-3-yl 4-[[5-[(3R)-1-[(1-fluorocyclopropyl)methyl]piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate (CID 171798734) is pyrrolidin-3-yl 4-[[5-[(3R)-1-[(1-fluorocyclopropyl)methyl]piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for pyrrolidin-3-yl 4-[[5-[(3R)-1-[(1-fluorocyclopropyl)methyl]piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for pyrrolidin-3-yl 4-[[5-[(3R)-1-[(1-fluorocyclopropyl)methyl]piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate is CC(C)c1cnn2c(NC3CCN(C(=O)OC4CCNC4)CC3)cc(O[C@@H]3CCCN(CC4(F)CC4)C3)nc12.

What is the InChIKey of pyrrolidin-3-yl 4-[[5-[(3R)-1-[(1-fluorocyclopropyl)methyl]piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate?

The InChIKey is MUPBXOOHPAWJLF-FOIFJWKZSA-N. The full InChI is InChI=1S/C28H42FN7O3/c1-19(2)23-16-31-36-24(32-20-6-12-35(13-7-20)27(37)39-21-5-10-30-15-21)14-25(33-26(23)36)38-22-4-3-11-34(17-22)18-28(29)8-9-28/h14,16,19-22,30,32H,3-13,15,17-18H2,1-2H3/t21?,22-/m1/s1.

What are the key properties of pyrrolidin-3-yl 4-[[5-[(3R)-1-[(1-fluorocyclopropyl)methyl]piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate?

pyrrolidin-3-yl 4-[[5-[(3R)-1-[(1-fluorocyclopropyl)methyl]piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate has a molecular weight of 543.69 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for pyrrolidin-3-yl 4-[[5-[(3R)-1-[(1-fluorocyclopropyl)methyl]piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 171798734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).