[3-[2-(3,3-difluoroazetidin-1-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-(oxolan-2-yl)methanone

C22H23F5N6O2 — CID 118873853

About [3-[2-(3,3-difluoroazetidin-1-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-(oxolan-2-yl)methanone

[3-[2-(3,3-difluoroazetidin-1-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 118873853) has the molecular formula C22H23F5N6O2 and a molecular weight of 498.46 g/mol. Its IUPAC name is [3-[2-(3,3-difluoroazetidin-1-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

• Compound Name: [3-[2-(3,3-difluoroazetidin-1-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-(oxolan-2-yl)methanone
• PubChem CID: 118873853
• Molecular Formula: C22H23F5N6O2
• Molecular Weight: 498.46 g/mol
• Exact Mass: 498.18
• IUPAC Name: [3-[2-(3,3-difluoroazetidin-1-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-(oxolan-2-yl)methanone
• SMILES: Cc1c(F)c(F)nc(Nc2cc(C3CCN(C(=O)C4CCCO4)C3)nc(N3CC(F)(F)C3)n2)c1F
• InChI: InChI=1S/C22H23F5N6O2/c1-11-16(23)18(25)31-19(17(11)24)29-15-7-13(28-21(30-15)33-9-22(26,27)10-33)12-4-5-32(8-12)20(34)14-3-2-6-35-14/h7,12,14H,2-6,8-10H2,1H3,(H,28,29,30,31)
• InChIKey: HHVACEPLWXMWRN-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.46
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-(3,3-difluoroazetidin-1-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-(oxolan-2-yl)methanone?

The IUPAC name of [3-[2-(3,3-difluoroazetidin-1-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-(oxolan-2-yl)methanone (CID 118873853) is [3-[2-(3,3-difluoroazetidin-1-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-(oxolan-2-yl)methanone.

What is the SMILES notation for [3-[2-(3,3-difluoroazetidin-1-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-(oxolan-2-yl)methanone?

The canonical SMILES for [3-[2-(3,3-difluoroazetidin-1-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-(oxolan-2-yl)methanone is Cc1c(F)c(F)nc(Nc2cc(C3CCN(C(=O)C4CCCO4)C3)nc(N3CC(F)(F)C3)n2)c1F.

What is the InChIKey of [3-[2-(3,3-difluoroazetidin-1-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-(oxolan-2-yl)methanone?

The InChIKey is HHVACEPLWXMWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5N6O2/c1-11-16(23)18(25)31-19(17(11)24)29-15-7-13(28-21(30-15)33-9-22(26,27)10-33)12-4-5-32(8-12)20(34)14-3-2-6-35-14/h7,12,14H,2-6,8-10H2,1H3,(H,28,29,30,31).

What are the key properties of [3-[2-(3,3-difluoroazetidin-1-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-(oxolan-2-yl)methanone?

[3-[2-(3,3-difluoroazetidin-1-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 498.46 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(3,3-difluoroazetidin-1-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 118873853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).