[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C29H40FN7O4 — CID 171798375

About [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171798375) has the molecular formula C29H40FN7O4 and a molecular weight of 569.68 g/mol. Its IUPAC name is [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171798375
• Molecular Formula: C29H40FN7O4
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.31
• IUPAC Name: [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: C=C(F)C(=O)N1CCC(OC(=O)N2C3CCC2CC(Nc2cc(O[C@@H]4CCCNC4)nc4c(C(C)C)cnn24)C3)C1
• InChI: InChI=1S/C29H40FN7O4/c1-17(2)24-15-32-37-25(13-26(34-27(24)37)40-22-5-4-9-31-14-22)33-19-11-20-6-7-21(12-19)36(20)29(39)41-23-8-10-35(16-23)28(38)18(3)30/h13,15,17,19-23,31,33H,3-12,14,16H2,1-2H3/t19?,20?,21?,22-,23?/m1/s1
• InChIKey: AUONMONYDWJSQK-XRDBWRKDSA-N
• XLogP: 3.61
• TPSA: 113.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171798375) is [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is C=C(F)C(=O)N1CCC(OC(=O)N2C3CCC2CC(Nc2cc(O[C@@H]4CCCNC4)nc4c(C(C)C)cnn24)C3)C1.

What is the InChIKey of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is AUONMONYDWJSQK-XRDBWRKDSA-N. The full InChI is InChI=1S/C29H40FN7O4/c1-17(2)24-15-32-37-25(13-26(34-27(24)37)40-22-5-4-9-31-14-22)33-19-11-20-6-7-21(12-19)36(20)29(39)41-23-8-10-35(16-23)28(38)18(3)30/h13,15,17,19-23,31,33H,3-12,14,16H2,1-2H3/t19?,20?,21?,22-,23?/m1/s1.

What are the key properties of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 569.68 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171798375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).