N-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]-2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidine-4-carbohydrazide

C23H25F2IN6O2 — CID 176849364

About N-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]-2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidine-4-carbohydrazide

N-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]-2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidine-4-carbohydrazide (PubChem CID 176849364) has the molecular formula C23H25F2IN6O2 and a molecular weight of 582.39 g/mol. Its IUPAC name is N-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]-2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidine-4-carbohydrazide.

Molecular Properties

• Compound Name: N-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]-2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidine-4-carbohydrazide
• PubChem CID: 176849364
• Molecular Formula: C23H25F2IN6O2
• Molecular Weight: 582.39 g/mol
• Exact Mass: 582.11
• IUPAC Name: N-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]-2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidine-4-carbohydrazide
• SMILES: Cc1cc(C(=O)N(N)C(=O)c2ccc(I)cc2N2CCC3(CC2)CC3)nc(N2CC(F)(F)C2)n1
• InChI: InChI=1S/C23H25F2IN6O2/c1-14-10-17(29-21(28-14)31-12-23(24,25)13-31)20(34)32(27)19(33)16-3-2-15(26)11-18(16)30-8-6-22(4-5-22)7-9-30/h2-3,10-11H,4-9,12-13,27H2,1H3
• InChIKey: SFQKWSRWKKNOHD-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 95.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.39
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]-2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidine-4-carbohydrazide?

The IUPAC name of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]-2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidine-4-carbohydrazide (CID 176849364) is N-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]-2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidine-4-carbohydrazide.

What is the SMILES notation for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]-2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidine-4-carbohydrazide?

The canonical SMILES for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]-2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidine-4-carbohydrazide is Cc1cc(C(=O)N(N)C(=O)c2ccc(I)cc2N2CCC3(CC2)CC3)nc(N2CC(F)(F)C2)n1.

What is the InChIKey of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]-2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidine-4-carbohydrazide?

The InChIKey is SFQKWSRWKKNOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2IN6O2/c1-14-10-17(29-21(28-14)31-12-23(24,25)13-31)20(34)32(27)19(33)16-3-2-15(26)11-18(16)30-8-6-22(4-5-22)7-9-30/h2-3,10-11H,4-9,12-13,27H2,1H3.

What are the key properties of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]-2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidine-4-carbohydrazide?

N-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]-2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidine-4-carbohydrazide has a molecular weight of 582.39 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoyl]-2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidine-4-carbohydrazide is sourced from PubChem (CID 176849364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).