4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-(2-methoxyethyl)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide

C19H18F2N6O2S2 — CID 155590324

About 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-(2-methoxyethyl)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide

4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-(2-methoxyethyl)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide (PubChem CID 155590324) has the molecular formula C19H18F2N6O2S2 and a molecular weight of 464.52 g/mol. Its IUPAC name is 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-(2-methoxyethyl)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-(2-methoxyethyl)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide
• PubChem CID: 155590324
• Molecular Formula: C19H18F2N6O2S2
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.09
• IUPAC Name: 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-(2-methoxyethyl)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide
• SMILES: COCCNC(=O)c1cnc2sc(-c3cncs3)cc2c1Nc1cnn(CC(F)F)c1
• InChI: InChI=1S/C19H18F2N6O2S2/c1-29-3-2-23-18(28)13-6-24-19-12(4-14(31-19)15-7-22-10-30-15)17(13)26-11-5-25-27(8-11)9-16(20)21/h4-8,10,16H,2-3,9H2,1H3,(H,23,28)(H,24,26)
• InChIKey: JROFEGKAWODBLT-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-(2-methoxyethyl)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide?

The IUPAC name of 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-(2-methoxyethyl)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide (CID 155590324) is 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-(2-methoxyethyl)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide.

What is the SMILES notation for 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-(2-methoxyethyl)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide?

The canonical SMILES for 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-(2-methoxyethyl)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide is COCCNC(=O)c1cnc2sc(-c3cncs3)cc2c1Nc1cnn(CC(F)F)c1.

What is the InChIKey of 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-(2-methoxyethyl)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide?

The InChIKey is JROFEGKAWODBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N6O2S2/c1-29-3-2-23-18(28)13-6-24-19-12(4-14(31-19)15-7-22-10-30-15)17(13)26-11-5-25-27(8-11)9-16(20)21/h4-8,10,16H,2-3,9H2,1H3,(H,23,28)(H,24,26).

What are the key properties of 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-(2-methoxyethyl)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide?

4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-(2-methoxyethyl)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide has a molecular weight of 464.52 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-(2-methoxyethyl)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 155590324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).