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

C24H19F3N2O3S — CID 10096334

IUPAC3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenyl]propanoic acid
SMILESCc1cc(SCc2ccnc3oc(-c4ccc(C(F)(F)F)cc4)nc23)ccc1CCC(=O)O
InChIInChI=1S/C24H19F3N2O3S/c1-14-12-19(8-4-15(14)5-9-20(30)31)33-13-17-10-11-28-23-21(17)29-22(32-23)16-2-6-18(7-3-16)24(25,26)27/h2-4,6-8,10-12H,5,9,13H2,1H3,(H,30,31)
InChIKeyHUGBUHLOPCDTTN-UHFFFAOYSA-N
MW472.49 g/mol
LogP6.53
Rot. Bonds7

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

3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenyl]propanoic acid (PubChem CID 10096334) has the molecular formula C24H19F3N2O3S and a molecular weight of 472.49 g/mol. Its IUPAC name is 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenyl]propanoic acid
PubChem CID10096334
Molecular FormulaC24H19F3N2O3S
Molecular Weight472.49 g/mol
Exact Mass472.11
IUPAC Name3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenyl]propanoic acid
SMILESCc1cc(SCc2ccnc3oc(-c4ccc(C(F)(F)F)cc4)nc23)ccc1CCC(=O)O
InChIInChI=1S/C24H19F3N2O3S/c1-14-12-19(8-4-15(14)5-9-20(30)31)33-13-17-10-11-28-23-21(17)29-22(32-23)16-2-6-18(7-3-16)24(25,26)27/h2-4,6-8,10-12H,5,9,13H2,1H3,(H,30,31)
InChIKeyHUGBUHLOPCDTTN-UHFFFAOYSA-N
XLogP6.53
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.49
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenyl]propanoic acid (CID 10096334) is 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenyl]propanoic acid is Cc1cc(SCc2ccnc3oc(-c4ccc(C(F)(F)F)cc4)nc23)ccc1CCC(=O)O.
What is the InChIKey of 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenyl]propanoic acid?
The InChIKey is HUGBUHLOPCDTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O3S/c1-14-12-19(8-4-15(14)5-9-20(30)31)33-13-17-10-11-28-23-21(17)29-22(32-23)16-2-6-18(7-3-16)24(25,26)27/h2-4,6-8,10-12H,5,9,13H2,1H3,(H,30,31).
What are the key properties of 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenyl]propanoic acid?
3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenyl]propanoic acid has a molecular weight of 472.49 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenyl]propanoic acid is sourced from PubChem (CID 10096334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).