1-[2-[1-(2-methoxyethoxymethyl)imidazo[2,1-e]pyrazole-7-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-1-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]urea

C24H28F3N7O4 — CID 172625395

About 1-[2-[1-(2-methoxyethoxymethyl)imidazo[2,1-e]pyrazole-7-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-1-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]urea

1-[2-[1-(2-methoxyethoxymethyl)imidazo[2,1-e]pyrazole-7-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-1-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 172625395) has the molecular formula C24H28F3N7O4 and a molecular weight of 535.53 g/mol. Its IUPAC name is 1-[2-[1-(2-methoxyethoxymethyl)imidazo[2,1-e]pyrazole-7-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-1-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[2-[1-(2-methoxyethoxymethyl)imidazo[2,1-e]pyrazole-7-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-1-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]urea
• PubChem CID: 172625395
• Molecular Formula: C24H28F3N7O4
• Molecular Weight: 535.53 g/mol
• Exact Mass: 535.22
• IUPAC Name: 1-[2-[1-(2-methoxyethoxymethyl)imidazo[2,1-e]pyrazole-7-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-1-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]urea
• SMILES: COCCOCn1ccn2ncc(C(=O)N3CC4(CC(N(C)C(=O)Nc5cncc(C(F)(F)F)c5)C4)C3)c12
• InChI: InChI=1S/C24H28F3N7O4/c1-31(22(36)30-17-7-16(10-28-11-17)24(25,26)27)18-8-23(9-18)13-33(14-23)21(35)19-12-29-34-4-3-32(20(19)34)15-38-6-5-37-2/h3-4,7,10-12,18H,5-6,8-9,13-15H2,1-2H3,(H,30,36)
• InChIKey: LDWRNGOXQPUZBZ-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 106.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.53
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(2-methoxyethoxymethyl)imidazo[2,1-e]pyrazole-7-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-1-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]urea?

The IUPAC name of 1-[2-[1-(2-methoxyethoxymethyl)imidazo[2,1-e]pyrazole-7-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-1-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]urea (CID 172625395) is 1-[2-[1-(2-methoxyethoxymethyl)imidazo[2,1-e]pyrazole-7-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-1-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]urea.

What is the SMILES notation for 1-[2-[1-(2-methoxyethoxymethyl)imidazo[2,1-e]pyrazole-7-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-1-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]urea?

The canonical SMILES for 1-[2-[1-(2-methoxyethoxymethyl)imidazo[2,1-e]pyrazole-7-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-1-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]urea is COCCOCn1ccn2ncc(C(=O)N3CC4(CC(N(C)C(=O)Nc5cncc(C(F)(F)F)c5)C4)C3)c12.

What is the InChIKey of 1-[2-[1-(2-methoxyethoxymethyl)imidazo[2,1-e]pyrazole-7-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-1-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]urea?

The InChIKey is LDWRNGOXQPUZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N7O4/c1-31(22(36)30-17-7-16(10-28-11-17)24(25,26)27)18-8-23(9-18)13-33(14-23)21(35)19-12-29-34-4-3-32(20(19)34)15-38-6-5-37-2/h3-4,7,10-12,18H,5-6,8-9,13-15H2,1-2H3,(H,30,36).

What are the key properties of 1-[2-[1-(2-methoxyethoxymethyl)imidazo[2,1-e]pyrazole-7-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-1-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]urea?

1-[2-[1-(2-methoxyethoxymethyl)imidazo[2,1-e]pyrazole-7-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-1-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 535.53 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-(2-methoxyethoxymethyl)imidazo[2,1-e]pyrazole-7-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-1-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 172625395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).