[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 1-[[2-[(3R)-6,6-dimethylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate

C31H44FN7O4 — CID 171798221

About [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 1-[[2-[(3R)-6,6-dimethylpiperidin-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)pyrrolidin-3-yl] 1-[[2-[(3R)-6,6-dimethylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 171798221) has the molecular formula C31H44FN7O4 and a molecular weight of 597.74 g/mol. Its IUPAC name is [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 1-[[2-[(3R)-6,6-dimethylpiperidin-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)pyrrolidin-3-yl] 1-[[2-[(3R)-6,6-dimethylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate
• PubChem CID: 171798221
• Molecular Formula: C31H44FN7O4
• Molecular Weight: 597.74 g/mol
• Exact Mass: 597.34
• IUPAC Name: [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 1-[[2-[(3R)-6,6-dimethylpiperidin-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)N1CCC(OC(=O)N2CC3CCC(Nc4ccnc5c(C(C)C)c(O[C@@H]6CCC(C)(C)NC6)nn45)(C3)C2)C1
• InChI: InChI=1S/C31H44FN7O4/c1-19(2)25-26-33-12-8-24(39(26)36-27(25)42-22-7-10-30(4,5)34-15-22)35-31-11-6-21(14-31)16-38(18-31)29(41)43-23-9-13-37(17-23)28(40)20(3)32/h8,12,19,21-23,34-35H,3,6-7,9-11,13-18H2,1-2,4-5H3/t21?,22-,23?,31?/m1/s1
• InChIKey: CWVVKIYIEDFXJN-XCJQXETMSA-N
• XLogP: 4.25
• TPSA: 113.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.74
LogP ≤ 5	4.25
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)pyrrolidin-3-yl] 1-[[2-[(3R)-6,6-dimethylpiperidin-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)pyrrolidin-3-yl] 1-[[2-[(3R)-6,6-dimethylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 171798221) is [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 1-[[2-[(3R)-6,6-dimethylpiperidin-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)pyrrolidin-3-yl] 1-[[2-[(3R)-6,6-dimethylpiperidin-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)pyrrolidin-3-yl] 1-[[2-[(3R)-6,6-dimethylpiperidin-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)N1CCC(OC(=O)N2CC3CCC(Nc4ccnc5c(C(C)C)c(O[C@@H]6CCC(C)(C)NC6)nn45)(C3)C2)C1.

What is the InChIKey of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 1-[[2-[(3R)-6,6-dimethylpiperidin-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 CWVVKIYIEDFXJN-XCJQXETMSA-N. The full InChI is InChI=1S/C31H44FN7O4/c1-19(2)25-26-33-12-8-24(39(26)36-27(25)42-22-7-10-30(4,5)34-15-22)35-31-11-6-21(14-31)16-38(18-31)29(41)43-23-9-13-37(17-23)28(40)20(3)32/h8,12,19,21-23,34-35H,3,6-7,9-11,13-18H2,1-2,4-5H3/t21?,22-,23?,31?/m1/s1.

What are the key properties of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 1-[[2-[(3R)-6,6-dimethylpiperidin-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)pyrrolidin-3-yl] 1-[[2-[(3R)-6,6-dimethylpiperidin-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 597.74 g/mol, XLogP of 4.25, 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)pyrrolidin-3-yl] 1-[[2-[(3R)-6,6-dimethylpiperidin-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 171798221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).