2-[[5-cyclopropyl-4-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid

C25H22FN3O4S2 — CID 168739569

About 2-[[5-cyclopropyl-4-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid

2-[[5-cyclopropyl-4-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid (PubChem CID 168739569) has the molecular formula C25H22FN3O4S2 and a molecular weight of 511.60 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-4-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[5-cyclopropyl-4-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
• PubChem CID: 168739569
• Molecular Formula: C25H22FN3O4S2
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.10
• IUPAC Name: 2-[[5-cyclopropyl-4-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
• SMILES: COCCOc1ccc(-c2nc(Nc3ncc(-c4cccs4)cc3C(=O)O)sc2C2CC2)cc1F
• InChI: InChI=1S/C25H22FN3O4S2/c1-32-8-9-33-19-7-6-15(12-18(19)26)21-22(14-4-5-14)35-25(28-21)29-23-17(24(30)31)11-16(13-27-23)20-3-2-10-34-20/h2-3,6-7,10-14H,4-5,8-9H2,1H3,(H,30,31)(H,27,28,29)
• InChIKey: WKYDTFVXKCUMHP-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-4-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid?

The IUPAC name of 2-[[5-cyclopropyl-4-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid (CID 168739569) is 2-[[5-cyclopropyl-4-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid.

What is the SMILES notation for 2-[[5-cyclopropyl-4-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid?

The canonical SMILES for 2-[[5-cyclopropyl-4-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid is COCCOc1ccc(-c2nc(Nc3ncc(-c4cccs4)cc3C(=O)O)sc2C2CC2)cc1F.

What is the InChIKey of 2-[[5-cyclopropyl-4-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid?

The InChIKey is WKYDTFVXKCUMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4S2/c1-32-8-9-33-19-7-6-15(12-18(19)26)21-22(14-4-5-14)35-25(28-21)29-23-17(24(30)31)11-16(13-27-23)20-3-2-10-34-20/h2-3,6-7,10-14H,4-5,8-9H2,1H3,(H,30,31)(H,27,28,29).

What are the key properties of 2-[[5-cyclopropyl-4-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid?

2-[[5-cyclopropyl-4-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid has a molecular weight of 511.60 g/mol, XLogP of 6.42, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-cyclopropyl-4-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 168739569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).