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

C20H19F3N4O6S — CID 45376776

IUPAC2-[2-oxo-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridin-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)n(C2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c2ncccc21
InChIInChI=1S/C20H19F3N4O6S/c21-20(22,23)33-14-3-5-15(6-4-14)34(31,32)25-10-7-13(8-11-25)27-18-16(2-1-9-24-18)26(19(27)30)12-17(28)29/h1-6,9,13H,7-8,10-12H2,(H,28,29)
InChIKeyLIEQWMJWZUTCDY-UHFFFAOYSA-N
MW500.46 g/mol
LogP2.21
Rot. Bonds6

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

2-[2-oxo-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridin-1-yl]acetic acid (PubChem CID 45376776) has the molecular formula C20H19F3N4O6S and a molecular weight of 500.46 g/mol. Its IUPAC name is 2-[2-oxo-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-oxo-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridin-1-yl]acetic acid
PubChem CID45376776
Molecular FormulaC20H19F3N4O6S
Molecular Weight500.46 g/mol
Exact Mass500.10
IUPAC Name2-[2-oxo-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridin-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)n(C2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c2ncccc21
InChIInChI=1S/C20H19F3N4O6S/c21-20(22,23)33-14-3-5-15(6-4-14)34(31,32)25-10-7-13(8-11-25)27-18-16(2-1-9-24-18)26(19(27)30)12-17(28)29/h1-6,9,13H,7-8,10-12H2,(H,28,29)
InChIKeyLIEQWMJWZUTCDY-UHFFFAOYSA-N
XLogP2.21
TPSA123.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.46
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-oxo-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridin-1-yl]acetic acid
CID 45376643
2-[3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid
CID 58380668
2-[6-fluoro-2-oxo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridin-1-yl]acetic acid
CID 58380675
2-[3-[4-methyl-5-(propan-2-ylsulfonylmethyl)cycloheptyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid
CID 90869555
1-pyridin-2-yl-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea
CID 44553622
3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methylimidazo[4,5-b]pyridine
CID 46344225
3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enoic acid
CID 66681921
4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]morpholine
CID 118314272
[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanol
CID 62373102
4-[(2-methylimidazol-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine
CID 90494818
(3S,4R)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 135089574
3-phenyl-5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 24731349

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridin-1-yl]acetic acid?
The IUPAC name of 2-[2-oxo-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridin-1-yl]acetic acid (CID 45376776) is 2-[2-oxo-3-[1-[4-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[2-oxo-3-[1-[4-(trifluoromethoxy)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(OC(F)(F)F)cc3)CC2)c2ncccc21.
What is the InChIKey of 2-[2-oxo-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridin-1-yl]acetic acid?
The InChIKey is LIEQWMJWZUTCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O6S/c21-20(22,23)33-14-3-5-15(6-4-14)34(31,32)25-10-7-13(8-11-25)27-18-16(2-1-9-24-18)26(19(27)30)12-17(28)29/h1-6,9,13H,7-8,10-12H2,(H,28,29).
What are the key properties of 2-[2-oxo-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridin-1-yl]acetic acid?
2-[2-oxo-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridin-1-yl]acetic acid has a molecular weight of 500.46 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridin-1-yl]acetic acid is sourced from PubChem (CID 45376776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).