8-[5-bromo-2-[cyclopropyl(hydroxy)methyl]-3-fluorophenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C26H25BrF4N4O2 — CID 178084791

About 8-[5-bromo-2-[cyclopropyl(hydroxy)methyl]-3-fluorophenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[5-bromo-2-[cyclopropyl(hydroxy)methyl]-3-fluorophenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 178084791) has the molecular formula C26H25BrF4N4O2 and a molecular weight of 581.41 g/mol. Its IUPAC name is 8-[5-bromo-2-[cyclopropyl(hydroxy)methyl]-3-fluorophenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 8-[5-bromo-2-[cyclopropyl(hydroxy)methyl]-3-fluorophenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 178084791
• Molecular Formula: C26H25BrF4N4O2
• Molecular Weight: 581.41 g/mol
• Exact Mass: 580.11
• IUPAC Name: 8-[5-bromo-2-[cyclopropyl(hydroxy)methyl]-3-fluorophenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: O=C1NC(c2ccc(C(F)(F)F)nc2C2CC2)=NC12CCN(c1cc(Br)cc(F)c1C(O)C1CC1)CC2
• InChI: InChI=1S/C26H25BrF4N4O2/c27-15-11-17(28)20(22(36)14-3-4-14)18(12-15)35-9-7-25(8-10-35)24(37)33-23(34-25)16-5-6-19(26(29,30)31)32-21(16)13-1-2-13/h5-6,11-14,22,36H,1-4,7-10H2,(H,33,34,37)
• InChIKey: AOAQLUGYSMHYJJ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 77.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.41
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[5-bromo-2-[cyclopropyl(hydroxy)methyl]-3-fluorophenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 8-[5-bromo-2-[cyclopropyl(hydroxy)methyl]-3-fluorophenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 178084791) is 8-[5-bromo-2-[cyclopropyl(hydroxy)methyl]-3-fluorophenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 8-[5-bromo-2-[cyclopropyl(hydroxy)methyl]-3-fluorophenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 8-[5-bromo-2-[cyclopropyl(hydroxy)methyl]-3-fluorophenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is O=C1NC(c2ccc(C(F)(F)F)nc2C2CC2)=NC12CCN(c1cc(Br)cc(F)c1C(O)C1CC1)CC2.

What is the InChIKey of 8-[5-bromo-2-[cyclopropyl(hydroxy)methyl]-3-fluorophenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is AOAQLUGYSMHYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrF4N4O2/c27-15-11-17(28)20(22(36)14-3-4-14)18(12-15)35-9-7-25(8-10-35)24(37)33-23(34-25)16-5-6-19(26(29,30)31)32-21(16)13-1-2-13/h5-6,11-14,22,36H,1-4,7-10H2,(H,33,34,37).

What are the key properties of 8-[5-bromo-2-[cyclopropyl(hydroxy)methyl]-3-fluorophenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

8-[5-bromo-2-[cyclopropyl(hydroxy)methyl]-3-fluorophenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 581.41 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-bromo-2-[cyclopropyl(hydroxy)methyl]-3-fluorophenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 178084791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).