[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C27H37FN8O4 — CID 171798409

About [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171798409) has the molecular formula C27H37FN8O4 and a molecular weight of 556.64 g/mol. Its IUPAC name is [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171798409
• Molecular Formula: C27H37FN8O4
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.29
• IUPAC Name: [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: C=C(F)C(=O)N1CC(OC(=O)N2C3CCC2CC(Nc2nc(NC4CCOCC4)nc4c(C(C)C)cnn24)C3)C1
• InChI: InChI=1S/C27H37FN8O4/c1-15(2)22-12-29-36-23(22)32-25(30-17-6-8-39-9-7-17)33-26(36)31-18-10-19-4-5-20(11-18)35(19)27(38)40-21-13-34(14-21)24(37)16(3)28/h12,15,17-21H,3-11,13-14H2,1-2H3,(H2,30,31,32,33)
• InChIKey: IKUNBROWRJNLBA-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 126.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171798409) is [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-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-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is C=C(F)C(=O)N1CC(OC(=O)N2C3CCC2CC(Nc2nc(NC4CCOCC4)nc4c(C(C)C)cnn24)C3)C1.

What is the InChIKey of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is IKUNBROWRJNLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN8O4/c1-15(2)22-12-29-36-23(22)32-25(30-17-6-8-39-9-7-17)33-26(36)31-18-10-19-4-5-20(11-18)35(19)27(38)40-21-13-34(14-21)24(37)16(3)28/h12,15,17-21H,3-11,13-14H2,1-2H3,(H2,30,31,32,33).

What are the key properties of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 556.64 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171798409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).