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

C25H22FN3O2S — CID 67111649

IUPAC2-amino-4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]butanoic acid
SMILESNC(CCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1)C(=O)O
InChIInChI=1S/C25H22FN3O2S/c26-18-14-15(7-9-19(27)24(30)31)6-8-17(18)22-28-20-10-11-21(29-23(20)32-22)25(12-13-25)16-4-2-1-3-5-16/h1-6,8,10-11,14,19H,7,9,12-13,27H2,(H,30,31)
InChIKeyMLIPKGLXHUBXKK-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.92
Rot. Bonds7

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

2-amino-4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]butanoic acid (PubChem CID 67111649) has the molecular formula C25H22FN3O2S and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-amino-4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]butanoic acid
PubChem CID67111649
Molecular FormulaC25H22FN3O2S
Molecular Weight447.54 g/mol
Exact Mass447.14
IUPAC Name2-amino-4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]butanoic acid
SMILESNC(CCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1)C(=O)O
InChIInChI=1S/C25H22FN3O2S/c26-18-14-15(7-9-19(27)24(30)31)6-8-17(18)22-28-20-10-11-21(29-23(20)32-22)25(12-13-25)16-4-2-1-3-5-16/h1-6,8,10-11,14,19H,7,9,12-13,27H2,(H,30,31)
InChIKeyMLIPKGLXHUBXKK-UHFFFAOYSA-N
XLogP4.92
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]butanoic acid?
The IUPAC name of 2-amino-4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]butanoic acid (CID 67111649) is 2-amino-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 2-amino-4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]butanoic acid?
The canonical SMILES for 2-amino-4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]butanoic acid is NC(CCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1)C(=O)O.
What is the InChIKey of 2-amino-4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]butanoic acid?
The InChIKey is MLIPKGLXHUBXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2S/c26-18-14-15(7-9-19(27)24(30)31)6-8-17(18)22-28-20-10-11-21(29-23(20)32-22)25(12-13-25)16-4-2-1-3-5-16/h1-6,8,10-11,14,19H,7,9,12-13,27H2,(H,30,31).
What are the key properties of 2-amino-4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]butanoic acid?
2-amino-4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]butanoic acid has a molecular weight of 447.54 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]butanoic acid is sourced from PubChem (CID 67111649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).