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

C₂₅H₂₇F₃N₆O₂ — CID 172625363

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

1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]urea (PubChem CID 172625363) has the molecular formula C₂₅H₂₇F₃N₆O₂ and a molecular weight of 500.53 g/mol. Its IUPAC name is 1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]urea
• PubChem CID: 172625363
• Molecular Formula: C₂₅H₂₇F₃N₆O₂
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.21
• IUPAC Name: 1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]urea
• SMILES: CN(C(=O)Nc1cccc(C2(C(F)(F)F)CC2)c1)C1CC2(C1)CN(C(=O)c1cnn3ccn(C)c13)C2
• InChI: InChI=1S/C25H27F3N6O2/c1-31-8-9-34-20(31)19(13-29-34)21(35)33-14-23(15-33)11-18(12-23)32(2)22(36)30-17-5-3-4-16(10-17)24(6-7-24)25(26,27)28/h3-5,8-10,13,18H,6-7,11-12,14-15H2,1-2H3,(H,30,36)
• InChIKey: PYVNHUAUQGVIRL-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 74.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]urea (CID 172625363) is 1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]urea.

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

The canonical SMILES for 1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]urea is CN(C(=O)Nc1cccc(C2(C(F)(F)F)CC2)c1)C1CC2(C1)CN(C(=O)c1cnn3ccn(C)c13)C2.

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

The InChIKey is PYVNHUAUQGVIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c1-31-8-9-34-20(31)19(13-29-34)21(35)33-14-23(15-33)11-18(12-23)32(2)22(36)30-17-5-3-4-16(10-17)24(6-7-24)25(26,27)28/h3-5,8-10,13,18H,6-7,11-12,14-15H2,1-2H3,(H,30,36).

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

1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]urea has a molecular weight of 500.53 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]urea is sourced from PubChem (CID 172625363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172625363 — identifiers, structure, computed properties (public domain)

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