1-[[4-[5-(1-cyclopentylcycloprop-2-en-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid

C25H24FN3O2S — CID 67112965

About 1-[[4-[5-(1-cyclopentylcycloprop-2-en-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[5-(1-cyclopentylcycloprop-2-en-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 67112965) has the molecular formula C25H24FN3O2S and a molecular weight of 449.55 g/mol. Its IUPAC name is 1-[[4-[5-(1-cyclopentylcycloprop-2-en-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[5-(1-cyclopentylcycloprop-2-en-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 67112965
• Molecular Formula: C25H24FN3O2S
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.16
• IUPAC Name: 1-[[4-[5-(1-cyclopentylcycloprop-2-en-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
• SMILES: O=C(O)C1CN(Cc2ccc(-c3nc4ccc(C5(C6CCCC6)C=C5)nc4s3)c(F)c2)C1
• InChI: InChI=1S/C25H24FN3O2S/c26-19-11-15(12-29-13-16(14-29)24(30)31)5-6-18(19)22-27-20-7-8-21(28-23(20)32-22)25(9-10-25)17-3-1-2-4-17/h5-11,16-17H,1-4,12-14H2,(H,30,31)
• InChIKey: ZFDMSIXXBXGYSD-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 66.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(1-cyclopentylcycloprop-2-en-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[4-[5-(1-cyclopentylcycloprop-2-en-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid (CID 67112965) is 1-[[4-[5-(1-cyclopentylcycloprop-2-en-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[4-[5-(1-cyclopentylcycloprop-2-en-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[4-[5-(1-cyclopentylcycloprop-2-en-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3nc4ccc(C5(C6CCCC6)C=C5)nc4s3)c(F)c2)C1.

What is the InChIKey of 1-[[4-[5-(1-cyclopentylcycloprop-2-en-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?

The InChIKey is ZFDMSIXXBXGYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2S/c26-19-11-15(12-29-13-16(14-29)24(30)31)5-6-18(19)22-27-20-7-8-21(28-23(20)32-22)25(9-10-25)17-3-1-2-4-17/h5-11,16-17H,1-4,12-14H2,(H,30,31).

What are the key properties of 1-[[4-[5-(1-cyclopentylcycloprop-2-en-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?

1-[[4-[5-(1-cyclopentylcycloprop-2-en-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 449.55 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[5-(1-cyclopentylcycloprop-2-en-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 67112965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).