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

C25H22FN3O2S — CID 57403053

IUPAC3-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIInChI=1S/C25H22FN3O2S/c26-19-14-16(15-27-13-10-22(30)31)6-7-18(19)23-28-20-8-9-21(29-24(20)32-23)25(11-12-25)17-4-2-1-3-5-17/h1-9,14,27H,10-13,15H2,(H,30,31)
InChIKeyZLHUFFCLRCQOCD-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.14
Rot. Bonds8

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

3-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methylamino]propanoic acid (PubChem CID 57403053) has the molecular formula C25H22FN3O2S and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methylamino]propanoic acid
PubChem CID57403053
Molecular FormulaC25H22FN3O2S
Molecular Weight447.54 g/mol
Exact Mass447.14
IUPAC Name3-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIInChI=1S/C25H22FN3O2S/c26-19-14-16(15-27-13-10-22(30)31)6-7-18(19)23-28-20-8-9-21(29-24(20)32-23)25(11-12-25)17-4-2-1-3-5-17/h1-9,14,27H,10-13,15H2,(H,30,31)
InChIKeyZLHUFFCLRCQOCD-UHFFFAOYSA-N
XLogP5.14
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methylamino]propanoic acid (CID 57403053) is 3-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methylamino]propanoic acid is O=C(O)CCNCc1ccc(-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]phenyl]methylamino]propanoic acid?
The InChIKey is ZLHUFFCLRCQOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2S/c26-19-14-16(15-27-13-10-22(30)31)6-7-18(19)23-28-20-8-9-21(29-24(20)32-23)25(11-12-25)17-4-2-1-3-5-17/h1-9,14,27H,10-13,15H2,(H,30,31).
What are the key properties of 3-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methylamino]propanoic acid?
3-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methylamino]propanoic acid has a molecular weight of 447.54 g/mol, XLogP of 5.14, 8 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]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 57403053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).