3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;ethane

C35H34F3N9O — CID 171820478

About 3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;ethane

3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;ethane (PubChem CID 171820478) has the molecular formula C35H34F3N9O and a molecular weight of 653.71 g/mol. Its IUPAC name is 3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;ethane.

Molecular Properties

• Compound Name: 3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;ethane
• PubChem CID: 171820478
• Molecular Formula: C35H34F3N9O
• Molecular Weight: 653.71 g/mol
• Exact Mass: 653.28
• IUPAC Name: 3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;ethane
• SMILES: CC.Cn1cnnc1-c1ccc(C#N)cc1-c1cc(NCCC#N)nc(-c2nc3cc(CN4CCC5(CC5)C4)cc(C(F)(F)F)c3o2)c1
• InChI: InChI=1S/C33H28F3N9O.C2H6/c1-44-19-40-43-30(44)23-4-3-20(16-38)11-24(23)22-14-27(41-28(15-22)39-9-2-8-37)31-42-26-13-21(12-25(29(26)46-31)33(34,35)36)17-45-10-7-32(18-45)5-6-32;1-2/h3-4,11-15,19H,2,5-7,9-10,17-18H2,1H3,(H,39,41);1-2H3
• InChIKey: FPIVNEMSEKONGA-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 132.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.71
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;ethane?

The IUPAC name of 3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;ethane (CID 171820478) is 3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;ethane.

What is the SMILES notation for 3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;ethane?

The canonical SMILES for 3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;ethane is CC.Cn1cnnc1-c1ccc(C#N)cc1-c1cc(NCCC#N)nc(-c2nc3cc(CN4CCC5(CC5)C4)cc(C(F)(F)F)c3o2)c1.

What is the InChIKey of 3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;ethane?

The InChIKey is FPIVNEMSEKONGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N9O.C2H6/c1-44-19-40-43-30(44)23-4-3-20(16-38)11-24(23)22-14-27(41-28(15-22)39-9-2-8-37)31-42-26-13-21(12-25(29(26)46-31)33(34,35)36)17-45-10-7-32(18-45)5-6-32;1-2/h3-4,11-15,19H,2,5-7,9-10,17-18H2,1H3,(H,39,41);1-2H3.

What are the key properties of 3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;ethane?

3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;ethane has a molecular weight of 653.71 g/mol, XLogP of 7.58, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;ethane is sourced from PubChem (CID 171820478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).