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

C23H17F3N2O4S — CID 10412601

IUPAC2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2ccnc3oc(-c4ccc(C(F)(F)F)cc4)nc23)ccc1OCC(=O)O
InChIInChI=1S/C23H17F3N2O4S/c1-13-10-17(6-7-18(13)31-11-19(29)30)33-12-15-8-9-27-22-20(15)28-21(32-22)14-2-4-16(5-3-14)23(24,25)26/h2-10H,11-12H2,1H3,(H,29,30)
InChIKeyYBKCIYBSTHKFQV-UHFFFAOYSA-N
MW474.46 g/mol
LogP5.97
Rot. Bonds7

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

2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 10412601) has the molecular formula C23H17F3N2O4S and a molecular weight of 474.46 g/mol. Its IUPAC name is 2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid
PubChem CID10412601
Molecular FormulaC23H17F3N2O4S
Molecular Weight474.46 g/mol
Exact Mass474.09
IUPAC Name2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2ccnc3oc(-c4ccc(C(F)(F)F)cc4)nc23)ccc1OCC(=O)O
InChIInChI=1S/C23H17F3N2O4S/c1-13-10-17(6-7-18(13)31-11-19(29)30)33-12-15-8-9-27-22-20(15)28-21(32-22)14-2-4-16(5-3-14)23(24,25)26/h2-10H,11-12H2,1H3,(H,29,30)
InChIKeyYBKCIYBSTHKFQV-UHFFFAOYSA-N
XLogP5.97
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.46
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid (CID 10412601) is 2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid is Cc1cc(SCc2ccnc3oc(-c4ccc(C(F)(F)F)cc4)nc23)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is YBKCIYBSTHKFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O4S/c1-13-10-17(6-7-18(13)31-11-19(29)30)33-12-15-8-9-27-22-20(15)28-21(32-22)14-2-4-16(5-3-14)23(24,25)26/h2-10H,11-12H2,1H3,(H,29,30).
What are the key properties of 2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid?
2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 474.46 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 10412601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).