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

C28H38FN7O4 — CID 171798705

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

[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 8-[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 171798705) has the molecular formula C28H38FN7O4 and a molecular weight of 555.66 g/mol. Its IUPAC name is [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 8-[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

• Compound Name: [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 8-[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate
• PubChem CID: 171798705
• Molecular Formula: C28H38FN7O4
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.30
• IUPAC Name: [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 8-[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate
• SMILES: C=C(F)C(=O)N1CC(OC(=O)N2CC3CCC(C2)C3Nc2cc(O[C@@H]3CCCNC3)nc3c(C(C)C)cnn23)C1
• InChI: InChI=1S/C28H38FN7O4/c1-16(2)22-11-31-36-23(9-24(33-26(22)36)39-20-5-4-8-30-10-20)32-25-18-6-7-19(25)13-35(12-18)28(38)40-21-14-34(15-21)27(37)17(3)29/h9,11,16,18-21,25,30,32H,3-8,10,12-15H2,1-2H3/t18?,19?,20-,25?/m1/s1
• InChIKey: WOMKMCPBPZHTKO-POULBNLKSA-N
• XLogP: 2.94
• TPSA: 113.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	2.94
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)azetidin-3-yl] 8-[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate?

The IUPAC name of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 8-[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 171798705) is [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 8-[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate.

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

The canonical SMILES for [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 8-[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate is C=C(F)C(=O)N1CC(OC(=O)N2CC3CCC(C2)C3Nc2cc(O[C@@H]3CCCNC3)nc3c(C(C)C)cnn23)C1.

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

The InChIKey is WOMKMCPBPZHTKO-POULBNLKSA-N. The full InChI is InChI=1S/C28H38FN7O4/c1-16(2)22-11-31-36-23(9-24(33-26(22)36)39-20-5-4-8-30-10-20)32-25-18-6-7-19(25)13-35(12-18)28(38)40-21-14-34(15-21)27(37)17(3)29/h9,11,16,18-21,25,30,32H,3-8,10,12-15H2,1-2H3/t18?,19?,20-,25?/m1/s1.

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

[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 8-[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 555.66 g/mol, XLogP of 2.94, 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)azetidin-3-yl] 8-[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 171798705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).