(2R)-1,1,1-trifluoro-3-methoxy-2-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]propan-2-ol

C18H15F3N4O2S — CID 172542553

About (2R)-1,1,1-trifluoro-3-methoxy-2-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]propan-2-ol

(2R)-1,1,1-trifluoro-3-methoxy-2-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]propan-2-ol (PubChem CID 172542553) has the molecular formula C18H15F3N4O2S and a molecular weight of 408.41 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-3-methoxy-2-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1,1,1-trifluoro-3-methoxy-2-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]propan-2-ol
• PubChem CID: 172542553
• Molecular Formula: C18H15F3N4O2S
• Molecular Weight: 408.41 g/mol
• Exact Mass: 408.09
• IUPAC Name: (2R)-1,1,1-trifluoro-3-methoxy-2-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]propan-2-ol
• SMILES: COC[C@](O)(c1cc2ccc(-c3cnc4nn(C)cc4c3)nc2s1)C(F)(F)F
• InChI: InChI=1S/C18H15F3N4O2S/c1-25-8-12-5-11(7-22-15(12)24-25)13-4-3-10-6-14(28-16(10)23-13)17(26,9-27-2)18(19,20)21/h3-8,26H,9H2,1-2H3/t17-/m0/s1
• InChIKey: FXVYDAFAOKGJQK-KRWDZBQOSA-N
• XLogP: 3.64
• TPSA: 73.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.41
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R)-1,1,1-trifluoro-3-methoxy-2-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]propan-2-ol (CID 172542553) is (2R)-1,1,1-trifluoro-3-methoxy-2-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]propan-2-ol.

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

The canonical SMILES for (2R)-1,1,1-trifluoro-3-methoxy-2-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]propan-2-ol is COC[C@](O)(c1cc2ccc(-c3cnc4nn(C)cc4c3)nc2s1)C(F)(F)F.

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

The InChIKey is FXVYDAFAOKGJQK-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H15F3N4O2S/c1-25-8-12-5-11(7-22-15(12)24-25)13-4-3-10-6-14(28-16(10)23-13)17(26,9-27-2)18(19,20)21/h3-8,26H,9H2,1-2H3/t17-/m0/s1.

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

(2R)-1,1,1-trifluoro-3-methoxy-2-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]propan-2-ol has a molecular weight of 408.41 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1,1,1-trifluoro-3-methoxy-2-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]propan-2-ol is sourced from PubChem (CID 172542553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).