1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(difluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[(4,4-difluorocyclohexyl)amino]-6-[1-(2,2-dimethylpropanoyl)azetidin-3-yl]oxypyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde;1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one

C69H92F8N18O8 — CID 157184978

About 1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(difluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[(4,4-difluorocyclohexyl)amino]-6-[1-(2,2-dimethylpropanoyl)azetidin-3-yl]oxypyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde;1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one

1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(difluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[(4,4-difluorocyclohexyl)amino]-6-[1-(2,2-dimethylpropanoyl)azetidin-3-yl]oxypyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde;1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 157184978) has the molecular formula C69H92F8N18O8 and a molecular weight of 1453.60 g/mol. Its IUPAC name is 1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(difluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[(4,4-difluorocyclohexyl)amino]-6-[1-(2,2-dimethylpropanoyl)azetidin-3-yl]oxypyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde;1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

• Compound Name: 1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(difluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[(4,4-difluorocyclohexyl)amino]-6-[1-(2,2-dimethylpropanoyl)azetidin-3-yl]oxypyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde;1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one
• PubChem CID: 157184978
• Molecular Formula: C69H92F8N18O8
• Molecular Weight: 1453.60 g/mol
• Exact Mass: 1452.72
• IUPAC Name: 1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(difluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[(4,4-difluorocyclohexyl)amino]-6-[1-(2,2-dimethylpropanoyl)azetidin-3-yl]oxypyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde;1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one
• SMILES: Cc1cn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CN(C(=O)C(C)(C)C)C3)n2)nc1C(F)F.Cc1cn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CN(C(=O)C(C)(C)C)C3)n2)nc1C=O.Cc1cn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CN(C(=O)C(C)(C)C)C3)n2)nc1CO
• InChI: InChI=1S/C23H30F4N6O2.C23H32F2N6O3.C23H30F2N6O3/c1-13-10-33(31-18(13)19(24)25)21-29-16(28-14-5-7-23(26,27)8-6-14)9-17(30-21)35-15-11-32(12-15)20(34)22(2,3)4;2*1-14-10-31(29-17(14)13-32)21-27-18(26-15-5-7-23(24,25)8-6-15)9-19(28-21)34-16-11-30(12-16)20(33)22(2,3)4/h9-10,14-15,19H,5-8,11-12H2,1-4H3,(H,28,29,30);9-10,15-16,32H,5-8,11-13H2,1-4H3,(H,26,27,28);9-10,13,15-16H,5-8,11-12H2,1-4H3,(H,26,27,28)
• InChIKey: AOZZTVGTOIJGBB-UHFFFAOYSA-N
• XLogP: 11.03
• TPSA: 292.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1453.60
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(difluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[(4,4-difluorocyclohexyl)amino]-6-[1-(2,2-dimethylpropanoyl)azetidin-3-yl]oxypyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde;1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one?

The IUPAC name of 1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(difluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[(4,4-difluorocyclohexyl)amino]-6-[1-(2,2-dimethylpropanoyl)azetidin-3-yl]oxypyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde;1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one (CID 157184978) is 1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(difluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[(4,4-difluorocyclohexyl)amino]-6-[1-(2,2-dimethylpropanoyl)azetidin-3-yl]oxypyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde;1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one.

What is the SMILES notation for 1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(difluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[(4,4-difluorocyclohexyl)amino]-6-[1-(2,2-dimethylpropanoyl)azetidin-3-yl]oxypyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde;1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one?

The canonical SMILES for 1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(difluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[(4,4-difluorocyclohexyl)amino]-6-[1-(2,2-dimethylpropanoyl)azetidin-3-yl]oxypyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde;1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one is Cc1cn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CN(C(=O)C(C)(C)C)C3)n2)nc1C(F)F.Cc1cn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CN(C(=O)C(C)(C)C)C3)n2)nc1C=O.Cc1cn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CN(C(=O)C(C)(C)C)C3)n2)nc1CO.

What is the InChIKey of 1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(difluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[(4,4-difluorocyclohexyl)amino]-6-[1-(2,2-dimethylpropanoyl)azetidin-3-yl]oxypyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde;1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one?

The InChIKey is AOZZTVGTOIJGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F4N6O2.C23H32F2N6O3.C23H30F2N6O3/c1-13-10-33(31-18(13)19(24)25)21-29-16(28-14-5-7-23(26,27)8-6-14)9-17(30-21)35-15-11-32(12-15)20(34)22(2,3)4;2*1-14-10-31(29-17(14)13-32)21-27-18(26-15-5-7-23(24,25)8-6-15)9-19(28-21)34-16-11-30(12-16)20(33)22(2,3)4/h9-10,14-15,19H,5-8,11-12H2,1-4H3,(H,28,29,30);9-10,15-16,32H,5-8,11-13H2,1-4H3,(H,26,27,28);9-10,13,15-16H,5-8,11-12H2,1-4H3,(H,26,27,28).

What are the key properties of 1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(difluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[(4,4-difluorocyclohexyl)amino]-6-[1-(2,2-dimethylpropanoyl)azetidin-3-yl]oxypyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde;1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one?

1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(difluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[(4,4-difluorocyclohexyl)amino]-6-[1-(2,2-dimethylpropanoyl)azetidin-3-yl]oxypyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde;1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 1453.60 g/mol, XLogP of 11.03, 18 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(difluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[(4,4-difluorocyclohexyl)amino]-6-[1-(2,2-dimethylpropanoyl)azetidin-3-yl]oxypyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde;1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 157184978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).