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

C21H21F3N6O2S2 — CID 155590278

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

4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide (PubChem CID 155590278) has the molecular formula C21H21F3N6O2S2 and a molecular weight of 510.57 g/mol. Its IUPAC name is 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-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)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide
• PubChem CID: 155590278
• Molecular Formula: C21H21F3N6O2S2
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.11
• IUPAC Name: 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc2sc(-c3cncs3)cc2c1Nc1cnn(CC(F)F)c1
• InChI: InChI=1S/C21H21F3N6O2S2/c1-21(2,32)16(22)7-26-19(31)13-5-27-20-12(3-14(34-20)15-6-25-10-33-15)18(13)29-11-4-28-30(8-11)9-17(23)24/h3-6,8,10,16-17,32H,7,9H2,1-2H3,(H,26,31)(H,27,29)/t16-/m1/s1
• InChIKey: XOEPDYNOSXSTCW-MRXNPFEDSA-N
• XLogP: 4.46
• TPSA: 104.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	4.46
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)-2-fluoro-3-hydroxy-3-methylbutyl]-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)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide (CID 155590278) is 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-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)-2-fluoro-3-hydroxy-3-methylbutyl]-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)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc2sc(-c3cncs3)cc2c1Nc1cnn(CC(F)F)c1.

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

The InChIKey is XOEPDYNOSXSTCW-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21F3N6O2S2/c1-21(2,32)16(22)7-26-19(31)13-5-27-20-12(3-14(34-20)15-6-25-10-33-15)18(13)29-11-4-28-30(8-11)9-17(23)24/h3-6,8,10,16-17,32H,7,9H2,1-2H3,(H,26,31)(H,27,29)/t16-/m1/s1.

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

4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide has a molecular weight of 510.57 g/mol, XLogP of 4.46, 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)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 155590278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).