1-[2-(1-methyl-3-morpholin-4-ylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea

C25H28F3N7O3 — CID 172625104

About 1-[2-(1-methyl-3-morpholin-4-ylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-(1-methyl-3-morpholin-4-ylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 172625104) has the molecular formula C25H28F3N7O3 and a molecular weight of 531.54 g/mol. Its IUPAC name is 1-[2-(1-methyl-3-morpholin-4-ylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-(1-methyl-3-morpholin-4-ylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 172625104
• Molecular Formula: C25H28F3N7O3
• Molecular Weight: 531.54 g/mol
• Exact Mass: 531.22
• IUPAC Name: 1-[2-(1-methyl-3-morpholin-4-ylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: Cn1cc(N2CCOCC2)n2ncc(C(=O)N3CC4(CC(NC(=O)Nc5cccc(C(F)(F)F)c5)C4)C3)c12
• InChI: InChI=1S/C25H28F3N7O3/c1-32-13-20(33-5-7-38-8-6-33)35-21(32)19(12-29-35)22(36)34-14-24(15-34)10-18(11-24)31-23(37)30-17-4-2-3-16(9-17)25(26,27)28/h2-4,9,12-13,18H,5-8,10-11,14-15H2,1H3,(H2,30,31,37)
• InChIKey: NUSFYWRPECLHIM-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 96.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.54
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methyl-3-morpholin-4-ylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2-(1-methyl-3-morpholin-4-ylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 172625104) is 1-[2-(1-methyl-3-morpholin-4-ylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[2-(1-methyl-3-morpholin-4-ylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-(1-methyl-3-morpholin-4-ylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea is Cn1cc(N2CCOCC2)n2ncc(C(=O)N3CC4(CC(NC(=O)Nc5cccc(C(F)(F)F)c5)C4)C3)c12.

What is the InChIKey of 1-[2-(1-methyl-3-morpholin-4-ylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is NUSFYWRPECLHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O3/c1-32-13-20(33-5-7-38-8-6-33)35-21(32)19(12-29-35)22(36)34-14-24(15-34)10-18(11-24)31-23(37)30-17-4-2-3-16(9-17)25(26,27)28/h2-4,9,12-13,18H,5-8,10-11,14-15H2,1H3,(H2,30,31,37).

What are the key properties of 1-[2-(1-methyl-3-morpholin-4-ylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[2-(1-methyl-3-morpholin-4-ylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 531.54 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1-methyl-3-morpholin-4-ylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 172625104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).