3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide

C21H22F2N4O6S — CID 25096254

About 3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide

3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide (PubChem CID 25096254) has the molecular formula C21H22F2N4O6S and a molecular weight of 496.49 g/mol. Its IUPAC name is 3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide.

Molecular Properties

• Compound Name: 3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide
• PubChem CID: 25096254
• Molecular Formula: C21H22F2N4O6S
• Molecular Weight: 496.49 g/mol
• Exact Mass: 496.12
• IUPAC Name: 3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide
• SMILES: C[C@@H](COC(F)F)Oc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc(C(=O)Nc2ccn(C)n2)c1
• InChI: InChI=1S/C21H22F2N4O6S/c1-13(12-31-21(22)23)32-16-8-14(20(28)25-18-6-7-27(2)26-18)9-17(10-16)33-15-4-5-19(24-11-15)34(3,29)30/h4-11,13,21H,12H2,1-3H3,(H,25,26,28)/t13-/m0/s1
• InChIKey: AQCXPZPLAFHWBX-ZDUSSCGKSA-N
• XLogP: 3.27
• TPSA: 121.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.49
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide?

The IUPAC name of 3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide (CID 25096254) is 3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide.

What is the SMILES notation for 3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide?

The canonical SMILES for 3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide is C[C@@H](COC(F)F)Oc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc(C(=O)Nc2ccn(C)n2)c1.

What is the InChIKey of 3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide?

The InChIKey is AQCXPZPLAFHWBX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22F2N4O6S/c1-13(12-31-21(22)23)32-16-8-14(20(28)25-18-6-7-27(2)26-18)9-17(10-16)33-15-4-5-19(24-11-15)34(3,29)30/h4-11,13,21H,12H2,1-3H3,(H,25,26,28)/t13-/m0/s1.

What are the key properties of 3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide?

3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide has a molecular weight of 496.49 g/mol, XLogP of 3.27, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide is sourced from PubChem (CID 25096254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).