2-[2-oxo-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridin-1-yl]acetic acid

C20H19F3N4O5S — CID 45376643

IUPAC2-[2-oxo-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridin-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)n(C2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c2ncccc21
InChIInChI=1S/C20H19F3N4O5S/c21-20(22,23)13-3-5-15(6-4-13)33(31,32)25-10-7-14(8-11-25)27-18-16(2-1-9-24-18)26(19(27)30)12-17(28)29/h1-6,9,14H,7-8,10-12H2,(H,28,29)
InChIKeyQGXZZNJAOCUGEK-UHFFFAOYSA-N
MW484.46 g/mol
LogP2.33
Rot. Bonds5

About 2-[2-oxo-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridin-1-yl]acetic acid

2-[2-oxo-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridin-1-yl]acetic acid (PubChem CID 45376643) has the molecular formula C20H19F3N4O5S and a molecular weight of 484.46 g/mol. Its IUPAC name is 2-[2-oxo-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-oxo-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridin-1-yl]acetic acid
PubChem CID45376643
Molecular FormulaC20H19F3N4O5S
Molecular Weight484.46 g/mol
Exact Mass484.10
IUPAC Name2-[2-oxo-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridin-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)n(C2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c2ncccc21
InChIInChI=1S/C20H19F3N4O5S/c21-20(22,23)13-3-5-15(6-4-13)33(31,32)25-10-7-14(8-11-25)27-18-16(2-1-9-24-18)26(19(27)30)12-17(28)29/h1-6,9,14H,7-8,10-12H2,(H,28,29)
InChIKeyQGXZZNJAOCUGEK-UHFFFAOYSA-N
XLogP2.33
TPSA114.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridin-1-yl]acetic acid?
The IUPAC name of 2-[2-oxo-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridin-1-yl]acetic acid (CID 45376643) is 2-[2-oxo-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-oxo-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[2-oxo-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridin-1-yl]acetic acid is O=C(O)Cn1c(=O)n(C2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c2ncccc21.
What is the InChIKey of 2-[2-oxo-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridin-1-yl]acetic acid?
The InChIKey is QGXZZNJAOCUGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O5S/c21-20(22,23)13-3-5-15(6-4-13)33(31,32)25-10-7-14(8-11-25)27-18-16(2-1-9-24-18)26(19(27)30)12-17(28)29/h1-6,9,14H,7-8,10-12H2,(H,28,29).
What are the key properties of 2-[2-oxo-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridin-1-yl]acetic acid?
2-[2-oxo-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridin-1-yl]acetic acid has a molecular weight of 484.46 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridin-1-yl]acetic acid is sourced from PubChem (CID 45376643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).