[4-[[2-(2-fluoro-4-methylsulfonylanilino)-3-hydroxy-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate

C21H26FN3O7S — CID 68564988

IUPAC[4-[[2-(2-fluoro-4-methylsulfonylanilino)-3-hydroxy-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate
SMILESCC(C)OC(=O)ON1CCC(Oc2ccnc(Nc3ccc(S(C)(=O)=O)cc3F)c2O)CC1
InChIInChI=1S/C21H26FN3O7S/c1-13(2)30-21(27)32-25-10-7-14(8-11-25)31-18-6-9-23-20(19(18)26)24-17-5-4-15(12-16(17)22)33(3,28)29/h4-6,9,12-14,26H,7-8,10-11H2,1-3H3,(H,23,24)
InChIKeyMBSQVFUCAUIDRY-UHFFFAOYSA-N
MW483.52 g/mol
LogP3.39
Rot. Bonds7

About [4-[[2-(2-fluoro-4-methylsulfonylanilino)-3-hydroxy-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate

[4-[[2-(2-fluoro-4-methylsulfonylanilino)-3-hydroxy-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate (PubChem CID 68564988) has the molecular formula C21H26FN3O7S and a molecular weight of 483.52 g/mol. Its IUPAC name is [4-[[2-(2-fluoro-4-methylsulfonylanilino)-3-hydroxy-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate.

Molecular Properties

Compound Name[4-[[2-(2-fluoro-4-methylsulfonylanilino)-3-hydroxy-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate
PubChem CID68564988
Molecular FormulaC21H26FN3O7S
Molecular Weight483.52 g/mol
Exact Mass483.15
IUPAC Name[4-[[2-(2-fluoro-4-methylsulfonylanilino)-3-hydroxy-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate
SMILESCC(C)OC(=O)ON1CCC(Oc2ccnc(Nc3ccc(S(C)(=O)=O)cc3F)c2O)CC1
InChIInChI=1S/C21H26FN3O7S/c1-13(2)30-21(27)32-25-10-7-14(8-11-25)31-18-6-9-23-20(19(18)26)24-17-5-4-15(12-16(17)22)33(3,28)29/h4-6,9,12-14,26H,7-8,10-11H2,1-3H3,(H,23,24)
InChIKeyMBSQVFUCAUIDRY-UHFFFAOYSA-N
XLogP3.39
TPSA127.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-(2-fluoro-4-methylsulfonylanilino)-3-hydroxy-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate?
The IUPAC name of [4-[[2-(2-fluoro-4-methylsulfonylanilino)-3-hydroxy-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate (CID 68564988) is [4-[[2-(2-fluoro-4-methylsulfonylanilino)-3-hydroxy-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate.
What is the SMILES notation for [4-[[2-(2-fluoro-4-methylsulfonylanilino)-3-hydroxy-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate?
The canonical SMILES for [4-[[2-(2-fluoro-4-methylsulfonylanilino)-3-hydroxy-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate is CC(C)OC(=O)ON1CCC(Oc2ccnc(Nc3ccc(S(C)(=O)=O)cc3F)c2O)CC1.
What is the InChIKey of [4-[[2-(2-fluoro-4-methylsulfonylanilino)-3-hydroxy-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate?
The InChIKey is MBSQVFUCAUIDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O7S/c1-13(2)30-21(27)32-25-10-7-14(8-11-25)31-18-6-9-23-20(19(18)26)24-17-5-4-15(12-16(17)22)33(3,28)29/h4-6,9,12-14,26H,7-8,10-11H2,1-3H3,(H,23,24).
What are the key properties of [4-[[2-(2-fluoro-4-methylsulfonylanilino)-3-hydroxy-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate?
[4-[[2-(2-fluoro-4-methylsulfonylanilino)-3-hydroxy-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate has a molecular weight of 483.52 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(2-fluoro-4-methylsulfonylanilino)-3-hydroxy-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate is sourced from PubChem (CID 68564988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).