1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea

C21H20F4N6O3 — CID 172625186

About 1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea

1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea (PubChem CID 172625186) has the molecular formula C21H20F4N6O3 and a molecular weight of 480.42 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea.

Molecular Properties

• Compound Name: 1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea
• PubChem CID: 172625186
• Molecular Formula: C21H20F4N6O3
• Molecular Weight: 480.42 g/mol
• Exact Mass: 480.15
• IUPAC Name: 1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea
• SMILES: Cn1ccn2ncc(C(=O)N3CC4(CC(NC(=O)Nc5ccc(F)c(OC(F)(F)F)c5)C4)C3)c12
• InChI: InChI=1S/C21H20F4N6O3/c1-29-4-5-31-17(29)14(9-26-31)18(32)30-10-20(11-30)7-13(8-20)28-19(33)27-12-2-3-15(22)16(6-12)34-21(23,24)25/h2-6,9,13H,7-8,10-11H2,1H3,(H2,27,28,33)
• InChIKey: REVUQOUSEPWWTK-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 92.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.42
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea (CID 172625186) is 1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea.

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

The canonical SMILES for 1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea is Cn1ccn2ncc(C(=O)N3CC4(CC(NC(=O)Nc5ccc(F)c(OC(F)(F)F)c5)C4)C3)c12.

What is the InChIKey of 1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea?

The InChIKey is REVUQOUSEPWWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N6O3/c1-29-4-5-31-17(29)14(9-26-31)18(32)30-10-20(11-30)7-13(8-20)28-19(33)27-12-2-3-15(22)16(6-12)34-21(23,24)25/h2-6,9,13H,7-8,10-11H2,1H3,(H2,27,28,33).

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

1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea has a molecular weight of 480.42 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea is sourced from PubChem (CID 172625186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).