3-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]anilino]propanoic acid

C24H20FN3O2S — CID 44599686

IUPAC3-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]anilino]propanoic acid
SMILESO=C(O)CCNc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIInChI=1S/C24H20FN3O2S/c25-18-14-16(26-13-10-21(29)30)6-7-17(18)22-27-19-8-9-20(28-23(19)31-22)24(11-12-24)15-4-2-1-3-5-15/h1-9,14,26H,10-13H2,(H,29,30)
InChIKeyOGKHLOKWFGATCA-UHFFFAOYSA-N
MW433.51 g/mol
LogP5.46
Rot. Bonds7

About 3-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]anilino]propanoic acid

3-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]anilino]propanoic acid (PubChem CID 44599686) has the molecular formula C24H20FN3O2S and a molecular weight of 433.51 g/mol. Its IUPAC name is 3-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]anilino]propanoic acid
PubChem CID44599686
Molecular FormulaC24H20FN3O2S
Molecular Weight433.51 g/mol
Exact Mass433.13
IUPAC Name3-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]anilino]propanoic acid
SMILESO=C(O)CCNc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIInChI=1S/C24H20FN3O2S/c25-18-14-16(26-13-10-21(29)30)6-7-17(18)22-27-19-8-9-20(28-23(19)31-22)24(11-12-24)15-4-2-1-3-5-15/h1-9,14,26H,10-13H2,(H,29,30)
InChIKeyOGKHLOKWFGATCA-UHFFFAOYSA-N
XLogP5.46
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]anilino]propanoic acid?
The IUPAC name of 3-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]anilino]propanoic acid (CID 44599686) is 3-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]anilino]propanoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]anilino]propanoic acid?
The canonical SMILES for 3-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]anilino]propanoic acid is O=C(O)CCNc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1.
What is the InChIKey of 3-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]anilino]propanoic acid?
The InChIKey is OGKHLOKWFGATCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O2S/c25-18-14-16(26-13-10-21(29)30)6-7-17(18)22-27-19-8-9-20(28-23(19)31-22)24(11-12-24)15-4-2-1-3-5-15/h1-9,14,26H,10-13H2,(H,29,30).
What are the key properties of 3-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]anilino]propanoic acid?
3-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]anilino]propanoic acid has a molecular weight of 433.51 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]anilino]propanoic acid is sourced from PubChem (CID 44599686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).