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

C25H21FN2O2S — CID 44600484

IUPAC4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIInChI=1S/C25H21FN2O2S/c26-19-15-16(5-4-8-22(29)30)9-10-18(19)23-27-20-11-12-21(28-24(20)31-23)25(13-14-25)17-6-2-1-3-7-17/h1-3,6-7,9-12,15H,4-5,8,13-14H2,(H,29,30)
InChIKeyKOPIRZFQEIFTSN-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.98
Rot. Bonds7

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

4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]butanoic acid (PubChem CID 44600484) has the molecular formula C25H21FN2O2S and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]butanoic acid
PubChem CID44600484
Molecular FormulaC25H21FN2O2S
Molecular Weight432.52 g/mol
Exact Mass432.13
IUPAC Name4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIInChI=1S/C25H21FN2O2S/c26-19-15-16(5-4-8-22(29)30)9-10-18(19)23-27-20-11-12-21(28-24(20)31-23)25(13-14-25)17-6-2-1-3-7-17/h1-3,6-7,9-12,15H,4-5,8,13-14H2,(H,29,30)
InChIKeyKOPIRZFQEIFTSN-UHFFFAOYSA-N
XLogP5.98
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]butanoic acid?
The IUPAC name of 4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]butanoic acid (CID 44600484) is 4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]butanoic acid.
What is the SMILES notation for 4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]butanoic acid?
The canonical SMILES for 4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]butanoic acid is O=C(O)CCCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1.
What is the InChIKey of 4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]butanoic acid?
The InChIKey is KOPIRZFQEIFTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O2S/c26-19-15-16(5-4-8-22(29)30)9-10-18(19)23-27-20-11-12-21(28-24(20)31-23)25(13-14-25)17-6-2-1-3-7-17/h1-3,6-7,9-12,15H,4-5,8,13-14H2,(H,29,30).
What are the key properties of 4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]butanoic acid?
4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]butanoic acid has a molecular weight of 432.52 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]butanoic acid is sourced from PubChem (CID 44600484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).