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

C23H29F3N6O4 — CID 171798448

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

[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate (PubChem CID 171798448) has the molecular formula C23H29F3N6O4 and a molecular weight of 510.52 g/mol. Its IUPAC name is [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-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-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
• PubChem CID: 171798448
• Molecular Formula: C23H29F3N6O4
• Molecular Weight: 510.52 g/mol
• Exact Mass: 510.22
• IUPAC Name: [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-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(OC(F)F)nc4c(C(C)C)cnn34)CC2)C1
• InChI: InChI=1S/C23H29F3N6O4/c1-13(2)17-11-27-32-18(10-19(29-20(17)32)36-22(25)26)28-15-4-7-30(8-5-15)23(34)35-16-6-9-31(12-16)21(33)14(3)24/h10-11,13,15-16,22,28H,3-9,12H2,1-2H3
• InChIKey: IRMMZMQILQBDQZ-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.52
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(difluoromethoxy)-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-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate (CID 171798448) is [1-(2-fluoroprop-2-enoyl)pyrrolidin-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-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-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-(difluoromethoxy)-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(OC(F)F)nc4c(C(C)C)cnn34)CC2)C1.

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

The InChIKey is IRMMZMQILQBDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N6O4/c1-13(2)17-11-27-32-18(10-19(29-20(17)32)36-22(25)26)28-15-4-7-30(8-5-15)23(34)35-16-6-9-31(12-16)21(33)14(3)24/h10-11,13,15-16,22,28H,3-9,12H2,1-2H3.

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

[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate has a molecular weight of 510.52 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 171798448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).