4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(1,3-thiazol-5-yl)quinoline-3-carboxamide

C23H23F3N6O2S — CID 158885052

About 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(1,3-thiazol-5-yl)quinoline-3-carboxamide

4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(1,3-thiazol-5-yl)quinoline-3-carboxamide (PubChem CID 158885052) has the molecular formula C23H23F3N6O2S and a molecular weight of 504.54 g/mol. Its IUPAC name is 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(1,3-thiazol-5-yl)quinoline-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(1,3-thiazol-5-yl)quinoline-3-carboxamide
• PubChem CID: 158885052
• Molecular Formula: C23H23F3N6O2S
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.16
• IUPAC Name: 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(1,3-thiazol-5-yl)quinoline-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc2ccc(-c3cncs3)cc2c1Nc1cnn(CC(F)F)c1
• InChI: InChI=1S/C23H23F3N6O2S/c1-23(2,34)19(24)9-29-22(33)16-7-28-17-4-3-13(18-8-27-12-35-18)5-15(17)21(16)31-14-6-30-32(10-14)11-20(25)26/h3-8,10,12,19-20,34H,9,11H2,1-2H3,(H,28,31)(H,29,33)/t19-/m1/s1
• InChIKey: JDNHLLMKXVCPEZ-LJQANCHMSA-N
• XLogP: 4.40
• TPSA: 104.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]-6-(1,3-thiazol-5-yl)quinoline-3-carboxamide?

The IUPAC name of 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(1,3-thiazol-5-yl)quinoline-3-carboxamide (CID 158885052) is 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(1,3-thiazol-5-yl)quinoline-3-carboxamide.

What is the SMILES notation for 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(1,3-thiazol-5-yl)quinoline-3-carboxamide?

The canonical SMILES for 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(1,3-thiazol-5-yl)quinoline-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc2ccc(-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]-6-(1,3-thiazol-5-yl)quinoline-3-carboxamide?

The InChIKey is JDNHLLMKXVCPEZ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H23F3N6O2S/c1-23(2,34)19(24)9-29-22(33)16-7-28-17-4-3-13(18-8-27-12-35-18)5-15(17)21(16)31-14-6-30-32(10-14)11-20(25)26/h3-8,10,12,19-20,34H,9,11H2,1-2H3,(H,28,31)(H,29,33)/t19-/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]-6-(1,3-thiazol-5-yl)quinoline-3-carboxamide?

4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(1,3-thiazol-5-yl)quinoline-3-carboxamide has a molecular weight of 504.54 g/mol, XLogP of 4.40, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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]-6-(1,3-thiazol-5-yl)quinoline-3-carboxamide is sourced from PubChem (CID 158885052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).