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

C25H22F3N3O2S — CID 67111672

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

1-[[4-[5-[1-(3,3-difluorocyclopentyl)cycloprop-2-en-1-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 67111672) has the molecular formula C25H22F3N3O2S and a molecular weight of 485.53 g/mol. Its IUPAC name is 1-[[4-[5-[1-(3,3-difluorocyclopentyl)cycloprop-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-(3,3-difluorocyclopentyl)cycloprop-2-en-1-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 67111672
• Molecular Formula: C25H22F3N3O2S
• Molecular Weight: 485.53 g/mol
• Exact Mass: 485.14
• IUPAC Name: 1-[[4-[5-[1-(3,3-difluorocyclopentyl)cycloprop-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(C6CCC(F)(F)C6)C=C5)nc4s3)c(F)c2)C1
• InChI: InChI=1S/C25H22F3N3O2S/c26-18-9-14(11-31-12-15(13-31)23(32)33)1-2-17(18)21-29-19-3-4-20(30-22(19)34-21)24(7-8-24)16-5-6-25(27,28)10-16/h1-4,7-9,15-16H,5-6,10-13H2,(H,32,33)
• InChIKey: BIPSGSOJJVWONC-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 66.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.53
LogP ≤ 5	5.26
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-(3,3-difluorocyclopentyl)cycloprop-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-(3,3-difluorocyclopentyl)cycloprop-2-en-1-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid (CID 67111672) is 1-[[4-[5-[1-(3,3-difluorocyclopentyl)cycloprop-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-(3,3-difluorocyclopentyl)cycloprop-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-(3,3-difluorocyclopentyl)cycloprop-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(C6CCC(F)(F)C6)C=C5)nc4s3)c(F)c2)C1.

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

The InChIKey is BIPSGSOJJVWONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O2S/c26-18-9-14(11-31-12-15(13-31)23(32)33)1-2-17(18)21-29-19-3-4-20(30-22(19)34-21)24(7-8-24)16-5-6-25(27,28)10-16/h1-4,7-9,15-16H,5-6,10-13H2,(H,32,33).

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

1-[[4-[5-[1-(3,3-difluorocyclopentyl)cycloprop-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 485.53 g/mol, XLogP of 5.26, 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-(3,3-difluorocyclopentyl)cycloprop-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 67111672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).