2-[3-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenyl]acetic acid

C22H15F3N2O3S — CID 10456113

IUPAC2-[3-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(SCc2ccnc3oc(-c4ccc(C(F)(F)F)cc4)nc23)c1
InChIInChI=1S/C22H15F3N2O3S/c23-22(24,25)16-6-4-14(5-7-16)20-27-19-15(8-9-26-21(19)30-20)12-31-17-3-1-2-13(10-17)11-18(28)29/h1-10H,11-12H2,(H,28,29)
InChIKeySTYDFGLQYPHXJJ-UHFFFAOYSA-N
MW444.43 g/mol
LogP5.83
Rot. Bonds6

About 2-[3-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenyl]acetic acid

2-[3-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenyl]acetic acid (PubChem CID 10456113) has the molecular formula C22H15F3N2O3S and a molecular weight of 444.43 g/mol. Its IUPAC name is 2-[3-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenyl]acetic acid
PubChem CID10456113
Molecular FormulaC22H15F3N2O3S
Molecular Weight444.43 g/mol
Exact Mass444.08
IUPAC Name2-[3-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(SCc2ccnc3oc(-c4ccc(C(F)(F)F)cc4)nc23)c1
InChIInChI=1S/C22H15F3N2O3S/c23-22(24,25)16-6-4-14(5-7-16)20-27-19-15(8-9-26-21(19)30-20)12-31-17-3-1-2-13(10-17)11-18(28)29/h1-10H,11-12H2,(H,28,29)
InChIKeySTYDFGLQYPHXJJ-UHFFFAOYSA-N
XLogP5.83
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.43
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenyl]acetic acid (CID 10456113) is 2-[3-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenyl]acetic acid is O=C(O)Cc1cccc(SCc2ccnc3oc(-c4ccc(C(F)(F)F)cc4)nc23)c1.
What is the InChIKey of 2-[3-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenyl]acetic acid?
The InChIKey is STYDFGLQYPHXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O3S/c23-22(24,25)16-6-4-14(5-7-16)20-27-19-15(8-9-26-21(19)30-20)12-31-17-3-1-2-13(10-17)11-18(28)29/h1-10H,11-12H2,(H,28,29).
What are the key properties of 2-[3-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenyl]acetic acid?
2-[3-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenyl]acetic acid has a molecular weight of 444.43 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenyl]acetic acid is sourced from PubChem (CID 10456113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).