N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide

C26H35F3N4O5S — CID 66643169

About N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide

N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide (PubChem CID 66643169) has the molecular formula C26H35F3N4O5S and a molecular weight of 572.65 g/mol. Its IUPAC name is N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
• PubChem CID: 66643169
• Molecular Formula: C26H35F3N4O5S
• Molecular Weight: 572.65 g/mol
• Exact Mass: 572.23
• IUPAC Name: N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
• SMILES: Cn1c(C(C)(C)C)c/c(=N\C(=O)c2cc(C(F)(F)F)ccc2OC[C@@H]2CCN2S(C)(=O)=O)n1C[C@H]1CCCO1
• InChI: InChI=1S/C26H35F3N4O5S/c1-25(2,3)22-14-23(32(31(22)4)15-19-7-6-12-37-19)30-24(34)20-13-17(26(27,28)29)8-9-21(20)38-16-18-10-11-33(18)39(5,35)36/h8-9,13-14,18-19H,6-7,10-12,15-16H2,1-5H3/b30-23+/t18-,19+/m0/s1
• InChIKey: WLOPZODMQWHRLD-DMTGIZODSA-N
• XLogP: 3.48
• TPSA: 95.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.65
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide (CID 66643169) is N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide is Cn1c(C(C)(C)C)c/c(=N\C(=O)c2cc(C(F)(F)F)ccc2OC[C@@H]2CCN2S(C)(=O)=O)n1C[C@H]1CCCO1.

What is the InChIKey of N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide?

The InChIKey is WLOPZODMQWHRLD-DMTGIZODSA-N. The full InChI is InChI=1S/C26H35F3N4O5S/c1-25(2,3)22-14-23(32(31(22)4)15-19-7-6-12-37-19)30-24(34)20-13-17(26(27,28)29)8-9-21(20)38-16-18-10-11-33(18)39(5,35)36/h8-9,13-14,18-19H,6-7,10-12,15-16H2,1-5H3/b30-23+/t18-,19+/m0/s1.

What are the key properties of N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide?

N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide has a molecular weight of 572.65 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 66643169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).