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

C26H22FN3O2S — CID 44600476

IUPAC1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3nc4ccc(C5(c6ccccc6)CC5)nc4s3)c(F)c2)C1
InChIInChI=1S/C26H22FN3O2S/c27-20-12-16(13-30-14-17(15-30)25(31)32)6-7-19(20)23-28-21-8-9-22(29-24(21)33-23)26(10-11-26)18-4-2-1-3-5-18/h1-9,12,17H,10-11,13-15H2,(H,31,32)
InChIKeyKCMALGDZUKTGJR-UHFFFAOYSA-N
MW459.55 g/mol
LogP5.09
Rot. Bonds6

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

1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 44600476) has the molecular formula C26H22FN3O2S and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID44600476
Molecular FormulaC26H22FN3O2S
Molecular Weight459.55 g/mol
Exact Mass459.14
IUPAC Name1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3nc4ccc(C5(c6ccccc6)CC5)nc4s3)c(F)c2)C1
InChIInChI=1S/C26H22FN3O2S/c27-20-12-16(13-30-14-17(15-30)25(31)32)6-7-19(20)23-28-21-8-9-22(29-24(21)33-23)26(10-11-26)18-4-2-1-3-5-18/h1-9,12,17H,10-11,13-15H2,(H,31,32)
InChIKeyKCMALGDZUKTGJR-UHFFFAOYSA-N
XLogP5.09
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
1-[[3-Fluoro-4-[6-(1-pyridin-2-ylcyclopropyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 44599683
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
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 1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 44600476) is 1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3nc4ccc(C5(c6ccccc6)CC5)nc4s3)c(F)c2)C1.
What is the InChIKey of 1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is KCMALGDZUKTGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O2S/c27-20-12-16(13-30-14-17(15-30)25(31)32)6-7-19(20)23-28-21-8-9-22(29-24(21)33-23)26(10-11-26)18-4-2-1-3-5-18/h1-9,12,17H,10-11,13-15H2,(H,31,32).
What are the key properties of 1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 459.55 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 44600476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).