(1R)-1-cyclobutyl-2,2,2-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-4-(2-methylpyrazol-3-yl)thieno[2,3-b]pyridin-2-yl]ethanol

C24H21F3N6OS — CID 172542375

About (1R)-1-cyclobutyl-2,2,2-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-4-(2-methylpyrazol-3-yl)thieno[2,3-b]pyridin-2-yl]ethanol

(1R)-1-cyclobutyl-2,2,2-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-4-(2-methylpyrazol-3-yl)thieno[2,3-b]pyridin-2-yl]ethanol (PubChem CID 172542375) has the molecular formula C24H21F3N6OS and a molecular weight of 498.53 g/mol. Its IUPAC name is (1R)-1-cyclobutyl-2,2,2-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-4-(2-methylpyrazol-3-yl)thieno[2,3-b]pyridin-2-yl]ethanol.

Molecular Properties

• Compound Name: (1R)-1-cyclobutyl-2,2,2-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-4-(2-methylpyrazol-3-yl)thieno[2,3-b]pyridin-2-yl]ethanol
• PubChem CID: 172542375
• Molecular Formula: C24H21F3N6OS
• Molecular Weight: 498.53 g/mol
• Exact Mass: 498.14
• IUPAC Name: (1R)-1-cyclobutyl-2,2,2-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-4-(2-methylpyrazol-3-yl)thieno[2,3-b]pyridin-2-yl]ethanol
• SMILES: Cn1cc2cc(-c3cc(-c4ccnn4C)c4cc([C@@](O)(C5CCC5)C(F)(F)F)sc4n3)cnc2n1
• InChI: InChI=1S/C24H21F3N6OS/c1-32-12-14-8-13(11-28-21(14)31-32)18-9-16(19-6-7-29-33(19)2)17-10-20(35-22(17)30-18)23(34,24(25,26)27)15-4-3-5-15/h6-12,15,34H,3-5H2,1-2H3/t23-/m0/s1
• InChIKey: VPSCCMMKBLPJFN-QHCPKHFHSA-N
• XLogP: 5.20
• TPSA: 81.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.53
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R)-1-cyclobutyl-2,2,2-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-4-(2-methylpyrazol-3-yl)thieno[2,3-b]pyridin-2-yl]ethanol?

The IUPAC name of (1R)-1-cyclobutyl-2,2,2-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-4-(2-methylpyrazol-3-yl)thieno[2,3-b]pyridin-2-yl]ethanol (CID 172542375) is (1R)-1-cyclobutyl-2,2,2-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-4-(2-methylpyrazol-3-yl)thieno[2,3-b]pyridin-2-yl]ethanol.

What is the SMILES notation for (1R)-1-cyclobutyl-2,2,2-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-4-(2-methylpyrazol-3-yl)thieno[2,3-b]pyridin-2-yl]ethanol?

The canonical SMILES for (1R)-1-cyclobutyl-2,2,2-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-4-(2-methylpyrazol-3-yl)thieno[2,3-b]pyridin-2-yl]ethanol is Cn1cc2cc(-c3cc(-c4ccnn4C)c4cc([C@@](O)(C5CCC5)C(F)(F)F)sc4n3)cnc2n1.

What is the InChIKey of (1R)-1-cyclobutyl-2,2,2-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-4-(2-methylpyrazol-3-yl)thieno[2,3-b]pyridin-2-yl]ethanol?

The InChIKey is VPSCCMMKBLPJFN-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H21F3N6OS/c1-32-12-14-8-13(11-28-21(14)31-32)18-9-16(19-6-7-29-33(19)2)17-10-20(35-22(17)30-18)23(34,24(25,26)27)15-4-3-5-15/h6-12,15,34H,3-5H2,1-2H3/t23-/m0/s1.

What are the key properties of (1R)-1-cyclobutyl-2,2,2-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-4-(2-methylpyrazol-3-yl)thieno[2,3-b]pyridin-2-yl]ethanol?

(1R)-1-cyclobutyl-2,2,2-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-4-(2-methylpyrazol-3-yl)thieno[2,3-b]pyridin-2-yl]ethanol has a molecular weight of 498.53 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-cyclobutyl-2,2,2-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-4-(2-methylpyrazol-3-yl)thieno[2,3-b]pyridin-2-yl]ethanol is sourced from PubChem (CID 172542375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).