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

C26H35FN6O3 — CID 171798172

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

[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 8-[(5-ethyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 171798172) has the molecular formula C26H35FN6O3 and a molecular weight of 498.60 g/mol. Its IUPAC name is [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 8-[(5-ethyl-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)pyrrolidin-3-yl] 8-[(5-ethyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate
• PubChem CID: 171798172
• Molecular Formula: C26H35FN6O3
• Molecular Weight: 498.60 g/mol
• Exact Mass: 498.28
• IUPAC Name: [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 8-[(5-ethyl-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)N1CCC(OC(=O)N2CC3CCC(C2)C3Nc2cc(CC)nc3c(C(C)C)cnn23)C1
• InChI: InChI=1S/C26H35FN6O3/c1-5-19-10-22(33-24(29-19)21(11-28-33)15(2)3)30-23-17-6-7-18(23)13-32(12-17)26(35)36-20-8-9-31(14-20)25(34)16(4)27/h10-11,15,17-18,20,23,30H,4-9,12-14H2,1-3H3
• InChIKey: APSNHYPZNNYLOB-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.60
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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] 8-[(5-ethyl-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)pyrrolidin-3-yl] 8-[(5-ethyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 171798172) is [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 8-[(5-ethyl-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)pyrrolidin-3-yl] 8-[(5-ethyl-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)pyrrolidin-3-yl] 8-[(5-ethyl-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)N1CCC(OC(=O)N2CC3CCC(C2)C3Nc2cc(CC)nc3c(C(C)C)cnn23)C1.

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

The InChIKey is APSNHYPZNNYLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN6O3/c1-5-19-10-22(33-24(29-19)21(11-28-33)15(2)3)30-23-17-6-7-18(23)13-32(12-17)26(35)36-20-8-9-31(14-20)25(34)16(4)27/h10-11,15,17-18,20,23,30H,4-9,12-14H2,1-3H3.

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

[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 8-[(5-ethyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 498.60 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 8-[(5-ethyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 171798172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).