[6-(3-butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone

C26H34F3N7O — CID 166084336

About [6-(3-butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone

[6-(3-butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone (PubChem CID 166084336) has the molecular formula C26H34F3N7O and a molecular weight of 517.60 g/mol. Its IUPAC name is [6-(3-butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-(3-butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone
• PubChem CID: 166084336
• Molecular Formula: C26H34F3N7O
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.28
• IUPAC Name: [6-(3-butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone
• SMILES: CCC(C)c1ncn(C2CC3(C2)CN(C(=O)N2CC(c4ccc(N5CCC(C(F)(F)F)C5)nc4)C2)C3)n1
• InChI: InChI=1S/C26H34F3N7O/c1-3-17(2)23-31-16-36(32-23)21-8-25(9-21)14-35(15-25)24(37)34-11-19(12-34)18-4-5-22(30-10-18)33-7-6-20(13-33)26(27,28)29/h4-5,10,16-17,19-21H,3,6-9,11-15H2,1-2H3
• InChIKey: ICOOHQNCNOKDFI-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 70.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [6-(3-butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone?

The IUPAC name of [6-(3-butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone (CID 166084336) is [6-(3-butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone.

What is the SMILES notation for [6-(3-butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone?

The canonical SMILES for [6-(3-butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone is CCC(C)c1ncn(C2CC3(C2)CN(C(=O)N2CC(c4ccc(N5CCC(C(F)(F)F)C5)nc4)C2)C3)n1.

What is the InChIKey of [6-(3-butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone?

The InChIKey is ICOOHQNCNOKDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N7O/c1-3-17(2)23-31-16-36(32-23)21-8-25(9-21)14-35(15-25)24(37)34-11-19(12-34)18-4-5-22(30-10-18)33-7-6-20(13-33)26(27,28)29/h4-5,10,16-17,19-21H,3,6-9,11-15H2,1-2H3.

What are the key properties of [6-(3-butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone?

[6-(3-butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone has a molecular weight of 517.60 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3-butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone is sourced from PubChem (CID 166084336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).