(3,3-difluoroazetidin-1-yl)-[(5S,9S)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]methanone

C17H24F2N4O — CID 98894808

About (3,3-difluoroazetidin-1-yl)-[(5S,9S)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]methanone

(3,3-difluoroazetidin-1-yl)-[(5S,9S)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]methanone (PubChem CID 98894808) has the molecular formula C17H24F2N4O and a molecular weight of 338.40 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[(5S,9S)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]methanone.

Molecular Properties

• Compound Name: (3,3-difluoroazetidin-1-yl)-[(5S,9S)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]methanone
• PubChem CID: 98894808
• Molecular Formula: C17H24F2N4O
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.19
• IUPAC Name: (3,3-difluoroazetidin-1-yl)-[(5S,9S)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]methanone
• SMILES: Cc1ncc(CN2CC[C@]3(CCC[C@@H]3C(=O)N3CC(F)(F)C3)C2)[nH]1
• InChI: InChI=1S/C17H24F2N4O/c1-12-20-7-13(21-12)8-22-6-5-16(9-22)4-2-3-14(16)15(24)23-10-17(18,19)11-23/h7,14H,2-6,8-11H2,1H3,(H,20,21)/t14-,16-/m1/s1
• InChIKey: VBQYDGILRROJHV-GDBMZVCRSA-N
• XLogP: 2.19
• TPSA: 52.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.40
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[(5S,9S)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]methanone?

The IUPAC name of (3,3-difluoroazetidin-1-yl)-[(5S,9S)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]methanone (CID 98894808) is (3,3-difluoroazetidin-1-yl)-[(5S,9S)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]methanone.

What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[(5S,9S)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]methanone?

The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[(5S,9S)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]methanone is Cc1ncc(CN2CC[C@]3(CCC[C@@H]3C(=O)N3CC(F)(F)C3)C2)[nH]1.

What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[(5S,9S)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]methanone?

The InChIKey is VBQYDGILRROJHV-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H24F2N4O/c1-12-20-7-13(21-12)8-22-6-5-16(9-22)4-2-3-14(16)15(24)23-10-17(18,19)11-23/h7,14H,2-6,8-11H2,1H3,(H,20,21)/t14-,16-/m1/s1.

What are the key properties of (3,3-difluoroazetidin-1-yl)-[(5S,9S)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]methanone?

(3,3-difluoroazetidin-1-yl)-[(5S,9S)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]methanone has a molecular weight of 338.40 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluoroazetidin-1-yl)-[(5S,9S)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]methanone is sourced from PubChem (CID 98894808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).