[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[5-[(3R)-1-[(1-fluorocyclopropyl)methyl]piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate

C31H43F2N7O4 — CID 171798388

About [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[5-[(3R)-1-[(1-fluorocyclopropyl)methyl]piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate

[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[5-[(3R)-1-[(1-fluorocyclopropyl)methyl]piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate (PubChem CID 171798388) has the molecular formula C31H43F2N7O4 and a molecular weight of 615.73 g/mol. Its IUPAC name is [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[5-[(3R)-1-[(1-fluorocyclopropyl)methyl]piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[5-[(3R)-1-[(1-fluorocyclopropyl)methyl]piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
• PubChem CID: 171798388
• Molecular Formula: C31H43F2N7O4
• Molecular Weight: 615.73 g/mol
• Exact Mass: 615.33
• IUPAC Name: [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[5-[(3R)-1-[(1-fluorocyclopropyl)methyl]piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
• SMILES: C=C(F)C(=O)N1CCC(OC(=O)N2CCC(Nc3cc(O[C@@H]4CCCN(CC5(F)CC5)C4)nc4c(C(C)C)cnn34)CC2)C1
• InChI: InChI=1S/C31H43F2N7O4/c1-20(2)25-16-34-40-26(15-27(36-28(25)40)43-23-5-4-11-37(17-23)19-31(33)9-10-31)35-22-6-12-38(13-7-22)30(42)44-24-8-14-39(18-24)29(41)21(3)32/h15-16,20,22-24,35H,3-14,17-19H2,1-2H3/t23-,24?/m1/s1
• InChIKey: ONUPXXGLALQYRN-MIHMCVIASA-N
• XLogP: 4.30
• TPSA: 104.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.73
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
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] 4-[[5-[(3R)-1-[(1-fluorocyclopropyl)methyl]piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate?

The IUPAC name of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[5-[(3R)-1-[(1-fluorocyclopropyl)methyl]piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate (CID 171798388) is [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[5-[(3R)-1-[(1-fluorocyclopropyl)methyl]piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[5-[(3R)-1-[(1-fluorocyclopropyl)methyl]piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[5-[(3R)-1-[(1-fluorocyclopropyl)methyl]piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate is C=C(F)C(=O)N1CCC(OC(=O)N2CCC(Nc3cc(O[C@@H]4CCCN(CC5(F)CC5)C4)nc4c(C(C)C)cnn34)CC2)C1.

What is the InChIKey of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[5-[(3R)-1-[(1-fluorocyclopropyl)methyl]piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate?

The InChIKey is ONUPXXGLALQYRN-MIHMCVIASA-N. The full InChI is InChI=1S/C31H43F2N7O4/c1-20(2)25-16-34-40-26(15-27(36-28(25)40)43-23-5-4-11-37(17-23)19-31(33)9-10-31)35-22-6-12-38(13-7-22)30(42)44-24-8-14-39(18-24)29(41)21(3)32/h15-16,20,22-24,35H,3-14,17-19H2,1-2H3/t23-,24?/m1/s1.

What are the key properties of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[5-[(3R)-1-[(1-fluorocyclopropyl)methyl]piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate?

[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[5-[(3R)-1-[(1-fluorocyclopropyl)methyl]piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate has a molecular weight of 615.73 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 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] 4-[[5-[(3R)-1-[(1-fluorocyclopropyl)methyl]piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 171798388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).