(1-but-2-ynoylpyrrolidin-3-yl) 4-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate

C31H42N6O5 — CID 171798674

About (1-but-2-ynoylpyrrolidin-3-yl) 4-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate

(1-but-2-ynoylpyrrolidin-3-yl) 4-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate (PubChem CID 171798674) has the molecular formula C31H42N6O5 and a molecular weight of 578.71 g/mol. Its IUPAC name is (1-but-2-ynoylpyrrolidin-3-yl) 4-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (1-but-2-ynoylpyrrolidin-3-yl) 4-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 171798674
• Molecular Formula: C31H42N6O5
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.32
• IUPAC Name: (1-but-2-ynoylpyrrolidin-3-yl) 4-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
• SMILES: CC#CC(=O)N1CCC(OC(=O)N2CCC(N(C(=O)OC(C)(C)C)c3cc(C4CC4)nc4c(C(C)C)cnn34)CC2)C1
• InChI: InChI=1S/C31H42N6O5/c1-7-8-27(38)35-16-13-23(19-35)41-29(39)34-14-11-22(12-15-34)36(30(40)42-31(4,5)6)26-17-25(21-9-10-21)33-28-24(20(2)3)18-32-37(26)28/h17-18,20-23H,9-16,19H2,1-6H3
• InChIKey: JEGNSTGWQBOPLY-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 109.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-but-2-ynoylpyrrolidin-3-yl) 4-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of (1-but-2-ynoylpyrrolidin-3-yl) 4-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate (CID 171798674) is (1-but-2-ynoylpyrrolidin-3-yl) 4-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for (1-but-2-ynoylpyrrolidin-3-yl) 4-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for (1-but-2-ynoylpyrrolidin-3-yl) 4-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate is CC#CC(=O)N1CCC(OC(=O)N2CCC(N(C(=O)OC(C)(C)C)c3cc(C4CC4)nc4c(C(C)C)cnn34)CC2)C1.

What is the InChIKey of (1-but-2-ynoylpyrrolidin-3-yl) 4-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate?

The InChIKey is JEGNSTGWQBOPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O5/c1-7-8-27(38)35-16-13-23(19-35)41-29(39)34-14-11-22(12-15-34)36(30(40)42-31(4,5)6)26-17-25(21-9-10-21)33-28-24(20(2)3)18-32-37(26)28/h17-18,20-23H,9-16,19H2,1-6H3.

What are the key properties of (1-but-2-ynoylpyrrolidin-3-yl) 4-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate?

(1-but-2-ynoylpyrrolidin-3-yl) 4-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate has a molecular weight of 578.71 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1-but-2-ynoylpyrrolidin-3-yl) 4-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 171798674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).