[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexane-1-carboxylate

C27H38FN7O4 — CID 171798465

About [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexane-1-carboxylate

[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexane-1-carboxylate (PubChem CID 171798465) has the molecular formula C27H38FN7O4 and a molecular weight of 543.64 g/mol. Its IUPAC name is [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexane-1-carboxylate
• PubChem CID: 171798465
• Molecular Formula: C27H38FN7O4
• Molecular Weight: 543.64 g/mol
• Exact Mass: 543.30
• IUPAC Name: [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexane-1-carboxylate
• SMILES: C=C(F)C(=O)N1CCC(OC(=O)C2CCC(Nc3nc(NC4CCOCC4)nc4c(C(C)C)cnn34)CC2)C1
• InChI: InChI=1S/C27H38FN7O4/c1-16(2)22-14-29-35-23(22)32-26(30-20-9-12-38-13-10-20)33-27(35)31-19-6-4-18(5-7-19)25(37)39-21-8-11-34(15-21)24(36)17(3)28/h14,16,18-21H,3-13,15H2,1-2H3,(H2,30,31,32,33)
• InChIKey: KKNGFYIFQOSHBS-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 122.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.64
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexane-1-carboxylate?

The IUPAC name of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexane-1-carboxylate (CID 171798465) is [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexane-1-carboxylate.

What is the SMILES notation for [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexane-1-carboxylate?

The canonical SMILES for [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexane-1-carboxylate is C=C(F)C(=O)N1CCC(OC(=O)C2CCC(Nc3nc(NC4CCOCC4)nc4c(C(C)C)cnn34)CC2)C1.

What is the InChIKey of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexane-1-carboxylate?

The InChIKey is KKNGFYIFQOSHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN7O4/c1-16(2)22-14-29-35-23(22)32-26(30-20-9-12-38-13-10-20)33-27(35)31-19-6-4-18(5-7-19)25(37)39-21-8-11-34(15-21)24(36)17(3)28/h14,16,18-21H,3-13,15H2,1-2H3,(H2,30,31,32,33).

What are the key properties of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexane-1-carboxylate?

[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexane-1-carboxylate has a molecular weight of 543.64 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 171798465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).