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

C20H20F2N6O2S2 — CID 155590283

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

4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-[(2R)-4-hydroxybutan-2-yl]-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide (PubChem CID 155590283) has the molecular formula C20H20F2N6O2S2 and a molecular weight of 478.55 g/mol. Its IUPAC name is 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-[(2R)-4-hydroxybutan-2-yl]-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-[(2R)-4-hydroxybutan-2-yl]-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide
• PubChem CID: 155590283
• Molecular Formula: C20H20F2N6O2S2
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.11
• IUPAC Name: 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-[(2R)-4-hydroxybutan-2-yl]-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide
• SMILES: C[C@H](CCO)NC(=O)c1cnc2sc(-c3cncs3)cc2c1Nc1cnn(CC(F)F)c1
• InChI: InChI=1S/C20H20F2N6O2S2/c1-11(2-3-29)26-19(30)14-6-24-20-13(4-15(32-20)16-7-23-10-31-16)18(14)27-12-5-25-28(8-12)9-17(21)22/h4-8,10-11,17,29H,2-3,9H2,1H3,(H,24,27)(H,26,30)/t11-/m1/s1
• InChIKey: ABDNSXAJCABDQA-LLVKDONJSA-N
• XLogP: 4.13
• TPSA: 104.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-[(2R)-4-hydroxybutan-2-yl]-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-[(2R)-4-hydroxybutan-2-yl]-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide (CID 155590283) is 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-[(2R)-4-hydroxybutan-2-yl]-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-[(2R)-4-hydroxybutan-2-yl]-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-[(2R)-4-hydroxybutan-2-yl]-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide is C[C@H](CCO)NC(=O)c1cnc2sc(-c3cncs3)cc2c1Nc1cnn(CC(F)F)c1.

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

The InChIKey is ABDNSXAJCABDQA-LLVKDONJSA-N. The full InChI is InChI=1S/C20H20F2N6O2S2/c1-11(2-3-29)26-19(30)14-6-24-20-13(4-15(32-20)16-7-23-10-31-16)18(14)27-12-5-25-28(8-12)9-17(21)22/h4-8,10-11,17,29H,2-3,9H2,1H3,(H,24,27)(H,26,30)/t11-/m1/s1.

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

4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-[(2R)-4-hydroxybutan-2-yl]-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide has a molecular weight of 478.55 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 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-[(2R)-4-hydroxybutan-2-yl]-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 155590283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).