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

C24H30F2N6O4 — CID 171798628

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

(1-but-2-ynoylpyrrolidin-3-yl) 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate (PubChem CID 171798628) has the molecular formula C24H30F2N6O4 and a molecular weight of 504.54 g/mol. Its IUPAC name is (1-but-2-ynoylpyrrolidin-3-yl) 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (1-but-2-ynoylpyrrolidin-3-yl) 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
• PubChem CID: 171798628
• Molecular Formula: C24H30F2N6O4
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.23
• IUPAC Name: (1-but-2-ynoylpyrrolidin-3-yl) 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
• SMILES: CC#CC(=O)N1CCC(OC(=O)N2CCC(Nc3cc(OC(F)F)nc4c(C(C)C)cnn34)CC2)C1
• InChI: InChI=1S/C24H30F2N6O4/c1-4-5-21(33)31-11-8-17(14-31)35-24(34)30-9-6-16(7-10-30)28-19-12-20(36-23(25)26)29-22-18(15(2)3)13-27-32(19)22/h12-13,15-17,23,28H,6-11,14H2,1-3H3
• InChIKey: VTGMDYDWPDSZRG-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
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-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate?

The IUPAC name of (1-but-2-ynoylpyrrolidin-3-yl) 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate (CID 171798628) is (1-but-2-ynoylpyrrolidin-3-yl) 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate.

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

The canonical SMILES for (1-but-2-ynoylpyrrolidin-3-yl) 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate is CC#CC(=O)N1CCC(OC(=O)N2CCC(Nc3cc(OC(F)F)nc4c(C(C)C)cnn34)CC2)C1.

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

The InChIKey is VTGMDYDWPDSZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N6O4/c1-4-5-21(33)31-11-8-17(14-31)35-24(34)30-9-6-16(7-10-30)28-19-12-20(36-23(25)26)29-22-18(15(2)3)13-27-32(19)22/h12-13,15-17,23,28H,6-11,14H2,1-3H3.

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

(1-but-2-ynoylpyrrolidin-3-yl) 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate has a molecular weight of 504.54 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 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-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 171798628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).