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

IUPAC2-[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
SMILESCC(C)(C)OC(O)NCC(=CF)COc1ccc(S(=O)(=O)N2CCC(CC(=O)O)CC2)cn1
InChIInChI=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)
InChIKeyCOSBXMLHLJOGEQ-UHFFFAOYSA-N
MW489.57 g/mol
LogP1.87
Rot. Bonds11

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 Name2-[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 CID163719884
Molecular FormulaC21H32FN3O7S
Molecular Weight489.57 g/mol
Exact Mass489.19
IUPAC Name2-[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
SMILESCC(C)(C)OC(O)NCC(=CF)COc1ccc(S(=O)(=O)N2CCC(CC(=O)O)CC2)cn1
InChIInChI=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)
InChIKeyCOSBXMLHLJOGEQ-UHFFFAOYSA-N
XLogP1.87
TPSA138.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).