[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[[2-[(3R)-piperidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]-propan-2-ylamino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C29H40FN7O4 — CID 171798497

About [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[[2-[(3R)-piperidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]-propan-2-ylamino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[[2-[(3R)-piperidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]-propan-2-ylamino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171798497) has the molecular formula C29H40FN7O4 and a molecular weight of 569.68 g/mol. Its IUPAC name is [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[[2-[(3R)-piperidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]-propan-2-ylamino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[[2-[(3R)-piperidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]-propan-2-ylamino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171798497
• Molecular Formula: C29H40FN7O4
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.31
• IUPAC Name: [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[[2-[(3R)-piperidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]-propan-2-ylamino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: C=C(F)C(=O)N1CC(OC(=O)N2C3CCC2CC(CN(c2ccnc4cc(O[C@@H]5CCCNC5)nn24)C(C)C)C3)C1
• InChI: InChI=1S/C29H40FN7O4/c1-18(2)35(27-8-10-32-25-13-26(33-37(25)27)40-23-5-4-9-31-14-23)15-20-11-21-6-7-22(12-20)36(21)29(39)41-24-16-34(17-24)28(38)19(3)30/h8,10,13,18,20-24,31H,3-7,9,11-12,14-17H2,1-2H3/t20?,21?,22?,23-/m1/s1
• InChIKey: WFPCBGHHTVVKGC-LYUBNGADSA-N
• XLogP: 3.15
• TPSA: 104.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
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)azetidin-3-yl] 3-[[[2-[(3R)-piperidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]-propan-2-ylamino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[[2-[(3R)-piperidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]-propan-2-ylamino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171798497) is [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[[2-[(3R)-piperidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]-propan-2-ylamino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[[2-[(3R)-piperidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]-propan-2-ylamino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[[2-[(3R)-piperidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]-propan-2-ylamino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is C=C(F)C(=O)N1CC(OC(=O)N2C3CCC2CC(CN(c2ccnc4cc(O[C@@H]5CCCNC5)nn24)C(C)C)C3)C1.

What is the InChIKey of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[[2-[(3R)-piperidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]-propan-2-ylamino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is WFPCBGHHTVVKGC-LYUBNGADSA-N. The full InChI is InChI=1S/C29H40FN7O4/c1-18(2)35(27-8-10-32-25-13-26(33-37(25)27)40-23-5-4-9-31-14-23)15-20-11-21-6-7-22(12-20)36(21)29(39)41-24-16-34(17-24)28(38)19(3)30/h8,10,13,18,20-24,31H,3-7,9,11-12,14-17H2,1-2H3/t20?,21?,22?,23-/m1/s1.

What are the key properties of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[[2-[(3R)-piperidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]-propan-2-ylamino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[[2-[(3R)-piperidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]-propan-2-ylamino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 569.68 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[[2-[(3R)-piperidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]-propan-2-ylamino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171798497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).