[1-(2-fluoroprop-2-enoyl)azetidin-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

C28H38FN7O4 — CID 171798560

About [1-(2-fluoroprop-2-enoyl)azetidin-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)azetidin-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 171798560) 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] 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)azetidin-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: 171798560
• Molecular Formula: C28H38FN7O4
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.30
• IUPAC Name: [1-(2-fluoroprop-2-enoyl)azetidin-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)N1CC(OC(=O)N2C3CCC2CC(Nc2cc(O[C@@H]4CCCNC4)nc4c(C(C)C)cnn24)C3)C1
• InChI: InChI=1S/C28H38FN7O4/c1-16(2)23-13-31-36-24(11-25(33-26(23)36)39-21-5-4-8-30-12-21)32-18-9-19-6-7-20(10-18)35(19)28(38)40-22-14-34(15-22)27(37)17(3)29/h11,13,16,18-22,30,32H,3-10,12,14-15H2,1-2H3/t18?,19?,20?,21-/m1/s1
• InChIKey: FWCVZNQHQIRTSR-YGHZMKOFSA-N
• XLogP: 3.22
• 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	3.22
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] 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)azetidin-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 171798560) is [1-(2-fluoroprop-2-enoyl)azetidin-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)azetidin-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)azetidin-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)N1CC(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)azetidin-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 FWCVZNQHQIRTSR-YGHZMKOFSA-N. The full InChI is InChI=1S/C28H38FN7O4/c1-16(2)23-13-31-36-24(11-25(33-26(23)36)39-21-5-4-8-30-12-21)32-18-9-19-6-7-20(10-18)35(19)28(38)40-22-14-34(15-22)27(37)17(3)29/h11,13,16,18-22,30,32H,3-10,12,14-15H2,1-2H3/t18?,19?,20?,21-/m1/s1.

What are the key properties of [1-(2-fluoroprop-2-enoyl)azetidin-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)azetidin-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 555.66 g/mol, XLogP of 3.22, 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] 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 171798560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).