1-(azetidin-1-yl)-2-tert-butyl-4-[5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]butane-1,4-dione

C₂₂H₂₉F₃N₂O₃ — CID 157413919

About 1-(azetidin-1-yl)-2-tert-butyl-4-[5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]butane-1,4-dione

1-(azetidin-1-yl)-2-tert-butyl-4-[5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]butane-1,4-dione (PubChem CID 157413919) has the molecular formula C₂₂H₂₉F₃N₂O₃ and a molecular weight of 426.48 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-tert-butyl-4-[5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-(azetidin-1-yl)-2-tert-butyl-4-[5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]butane-1,4-dione
• PubChem CID: 157413919
• Molecular Formula: C₂₂H₂₉F₃N₂O₃
• Molecular Weight: 426.48 g/mol
• Exact Mass: 426.21
• IUPAC Name: 1-(azetidin-1-yl)-2-tert-butyl-4-[5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]butane-1,4-dione
• SMILES: C[C@H](Oc1cc(C(=O)CC(C(=O)N2CCC2)C(C)(C)C)ncc1C1CC1)C(F)(F)F
• InChI: InChI=1S/C22H29F3N2O3/c1-13(22(23,24)25)30-19-11-17(26-12-15(19)14-6-7-14)18(28)10-16(21(2,3)4)20(29)27-8-5-9-27/h11-14,16H,5-10H2,1-4H3/t13-,16?/m0/s1
• InChIKey: BOPOKZREZIQYBV-KNVGNIICSA-N
• XLogP: 4.76
• TPSA: 59.50 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.48
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-tert-butyl-4-[5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]butane-1,4-dione?

The IUPAC name of 1-(azetidin-1-yl)-2-tert-butyl-4-[5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]butane-1,4-dione (CID 157413919) is 1-(azetidin-1-yl)-2-tert-butyl-4-[5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]butane-1,4-dione.

What is the SMILES notation for 1-(azetidin-1-yl)-2-tert-butyl-4-[5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]butane-1,4-dione?

The canonical SMILES for 1-(azetidin-1-yl)-2-tert-butyl-4-[5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]butane-1,4-dione is C[C@H](Oc1cc(C(=O)CC(C(=O)N2CCC2)C(C)(C)C)ncc1C1CC1)C(F)(F)F.

What is the InChIKey of 1-(azetidin-1-yl)-2-tert-butyl-4-[5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]butane-1,4-dione?

The InChIKey is BOPOKZREZIQYBV-KNVGNIICSA-N. The full InChI is InChI=1S/C22H29F3N2O3/c1-13(22(23,24)25)30-19-11-17(26-12-15(19)14-6-7-14)18(28)10-16(21(2,3)4)20(29)27-8-5-9-27/h11-14,16H,5-10H2,1-4H3/t13-,16?/m0/s1.

What are the key properties of 1-(azetidin-1-yl)-2-tert-butyl-4-[5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]butane-1,4-dione?

1-(azetidin-1-yl)-2-tert-butyl-4-[5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]butane-1,4-dione has a molecular weight of 426.48 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(azetidin-1-yl)-2-tert-butyl-4-[5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]butane-1,4-dione is sourced from PubChem (CID 157413919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157413919 — identifiers, structure, computed properties (public domain)

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