4-[3-[[2-[[3-fluoro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one

C22H30F4N8O2 — CID 155270527

About 4-[3-[[2-[[3-fluoro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one

4-[3-[[2-[[3-fluoro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (PubChem CID 155270527) has the molecular formula C22H30F4N8O2 and a molecular weight of 514.53 g/mol. Its IUPAC name is 4-[3-[[2-[[3-fluoro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

Molecular Properties

• Compound Name: 4-[3-[[2-[[3-fluoro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
• PubChem CID: 155270527
• Molecular Formula: C22H30F4N8O2
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.24
• IUPAC Name: 4-[3-[[2-[[3-fluoro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
• SMILES: CN1CCC(n2cc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOCC4=O)n3)c(F)n2)CC1
• InChI: InChI=1S/C22H30F4N8O2/c1-32-9-4-15(5-10-32)34-13-17(19(23)31-34)29-21-28-12-16(22(24,25)26)20(30-21)27-6-2-7-33-8-3-11-36-14-18(33)35/h12-13,15H,2-11,14H2,1H3,(H2,27,28,29,30)
• InChIKey: AERNIOZGPYNUSZ-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[[3-fluoro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?

The IUPAC name of 4-[3-[[2-[[3-fluoro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (CID 155270527) is 4-[3-[[2-[[3-fluoro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

What is the SMILES notation for 4-[3-[[2-[[3-fluoro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?

The canonical SMILES for 4-[3-[[2-[[3-fluoro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is CN1CCC(n2cc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOCC4=O)n3)c(F)n2)CC1.

What is the InChIKey of 4-[3-[[2-[[3-fluoro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?

The InChIKey is AERNIOZGPYNUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F4N8O2/c1-32-9-4-15(5-10-32)34-13-17(19(23)31-34)29-21-28-12-16(22(24,25)26)20(30-21)27-6-2-7-33-8-3-11-36-14-18(33)35/h12-13,15H,2-11,14H2,1H3,(H2,27,28,29,30).

What are the key properties of 4-[3-[[2-[[3-fluoro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?

4-[3-[[2-[[3-fluoro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one has a molecular weight of 514.53 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-[[3-fluoro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is sourced from PubChem (CID 155270527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).