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

C25H22FN3O2S — CID 57397897

IUPAC2-[2-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]ethylamino]acetic acid
SMILESO=C(O)CNCCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIInChI=1S/C25H22FN3O2S/c26-19-14-16(10-13-27-15-22(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)
InChIKeyVORCSLWLKKFQHC-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.79
Rot. Bonds8

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

2-[2-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]ethylamino]acetic acid (PubChem CID 57397897) has the molecular formula C25H22FN3O2S and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[2-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]ethylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]ethylamino]acetic acid
PubChem CID57397897
Molecular FormulaC25H22FN3O2S
Molecular Weight447.54 g/mol
Exact Mass447.14
IUPAC Name2-[2-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]ethylamino]acetic acid
SMILESO=C(O)CNCCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIInChI=1S/C25H22FN3O2S/c26-19-14-16(10-13-27-15-22(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)
InChIKeyVORCSLWLKKFQHC-UHFFFAOYSA-N
XLogP4.79
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(2R)-2-amino-4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-2-methylbutanoic acid
CID 57335019
(3S)-3-amino-4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]anilino]-4-oxobutanoic acid
CID 57396084
(3R)-3-amino-4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]anilino]-4-oxobutanoic acid
CID 57399546
(2R)-2-amino-4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]butanoic acid
CID 57401335
(2S)-2-amino-4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]butanoic acid
CID 57401336
1-(3-Fluoro-4-(5-(1-phenylcyclobutyl)thiazolo[5,4-b]pyridin-2-yl)benzyl)azetidine-3-carboxylic acid
CID 44599024
3-(3-Fluoro-4-(5-(1-phenylcyclopropyl)thiazolo[5,4-b]pyridin-2-yl)phenylamino)propanoic acid
CID 44599686
4-(3-Fluoro-4-(5-(1-phenylcyclopropyl)thiazolo[5,4-b]pyridin-2-yl)phenylamino)butanoic acid
CID 44599687
4-[[3-Fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methylamino]butanoic acid
CID 44600329
3-Azetidinecarboxylic acid, 1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)thiazolo[5,4-b]pyridin-2-yl]phenyl]Methyl]-
CID 44600476
4-(3-Fluoro-4-(5-(1-phenylcyclopropyl)thiazolo[5,4-b]pyridin-2-yl)phenyl)butanoic acid
CID 44600484
1-((3-Fluoro-4-(5-(1-phenylcyclopentyl)thiazolo[5,4-b]pyridin-2-yl)phenyl)methyl)azetidine-3-carboxylic acid
CID 44600642

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]ethylamino]acetic acid?
The IUPAC name of 2-[2-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]ethylamino]acetic acid (CID 57397897) is 2-[2-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]ethylamino]acetic acid.
What is the SMILES notation for 2-[2-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]ethylamino]acetic acid?
The canonical SMILES for 2-[2-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]ethylamino]acetic acid is O=C(O)CNCCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1.
What is the InChIKey of 2-[2-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]ethylamino]acetic acid?
The InChIKey is VORCSLWLKKFQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2S/c26-19-14-16(10-13-27-15-22(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 2-[2-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]ethylamino]acetic acid?
2-[2-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]ethylamino]acetic acid has a molecular weight of 447.54 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]ethylamino]acetic acid is sourced from PubChem (CID 57397897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).