2-[1-[[6-[3-fluoro-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid

C21H32FN3O7S — CID 163719884

About 2-[1-[[6-[3-fluoro-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid

2-[1-[[6-[3-fluoro-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid (PubChem CID 163719884) has the molecular formula C21H32FN3O7S and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-[1-[[6-[3-fluoro-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[6-[3-fluoro-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid
• PubChem CID: 163719884
• Molecular Formula: C21H32FN3O7S
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.19
• IUPAC Name: 2-[1-[[6-[3-fluoro-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid
• SMILES: CC(C)(C)OC(O)NCC(=CF)COc1ccc(S(=O)(=O)N2CCC(CC(=O)O)CC2)cn1
• InChI: InChI=1S/C21H32FN3O7S/c1-21(2,3)32-20(28)24-12-16(11-22)14-31-18-5-4-17(13-23-18)33(29,30)25-8-6-15(7-9-25)10-19(26)27/h4-5,11,13,15,20,24,28H,6-10,12,14H2,1-3H3,(H,26,27)
• InChIKey: COSBXMLHLJOGEQ-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 138.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-[3-fluoro-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[1-[[6-[3-fluoro-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid (CID 163719884) is 2-[1-[[6-[3-fluoro-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[1-[[6-[3-fluoro-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[1-[[6-[3-fluoro-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid is CC(C)(C)OC(O)NCC(=CF)COc1ccc(S(=O)(=O)N2CCC(CC(=O)O)CC2)cn1.

What is the InChIKey of 2-[1-[[6-[3-fluoro-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid?

The InChIKey is COSBXMLHLJOGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O7S/c1-21(2,3)32-20(28)24-12-16(11-22)14-31-18-5-4-17(13-23-18)33(29,30)25-8-6-15(7-9-25)10-19(26)27/h4-5,11,13,15,20,24,28H,6-10,12,14H2,1-3H3,(H,26,27).

What are the key properties of 2-[1-[[6-[3-fluoro-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid?

2-[1-[[6-[3-fluoro-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid has a molecular weight of 489.57 g/mol, XLogP of 1.87, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[6-[3-fluoro-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 163719884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).