3-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one

C25H35F3N8O2 — CID 155270415

About 3-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one

3-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one (PubChem CID 155270415) has the molecular formula C25H35F3N8O2 and a molecular weight of 536.60 g/mol. Its IUPAC name is 3-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one.

Molecular Properties

• Compound Name: 3-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one
• PubChem CID: 155270415
• Molecular Formula: C25H35F3N8O2
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.28
• IUPAC Name: 3-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one
• SMILES: Cc1nn(C2CC3CCC(C2)N3C)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCOC2=O)n1
• InChI: InChI=1S/C25H35F3N8O2/c1-16-21(15-36(33-16)19-12-17-6-7-18(13-19)34(17)2)31-23-30-14-20(25(26,27)28)22(32-23)29-8-5-10-35-9-3-4-11-38-24(35)37/h14-15,17-19H,3-13H2,1-2H3,(H2,29,30,31,32)
• InChIKey: DXZYGXVFMRZYOG-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	4.58
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 3-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one?

The IUPAC name of 3-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one (CID 155270415) is 3-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one.

What is the SMILES notation for 3-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one?

The canonical SMILES for 3-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one is Cc1nn(C2CC3CCC(C2)N3C)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCOC2=O)n1.

What is the InChIKey of 3-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one?

The InChIKey is DXZYGXVFMRZYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3N8O2/c1-16-21(15-36(33-16)19-12-17-6-7-18(13-19)34(17)2)31-23-30-14-20(25(26,27)28)22(32-23)29-8-5-10-35-9-3-4-11-38-24(35)37/h14-15,17-19H,3-13H2,1-2H3,(H2,29,30,31,32).

What are the key properties of 3-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one?

3-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one has a molecular weight of 536.60 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one is sourced from PubChem (CID 155270415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).