(S)-(3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol

C19H16F2N4OS — CID 172542122

About (S)-(3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol

(S)-(3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol (PubChem CID 172542122) has the molecular formula C19H16F2N4OS and a molecular weight of 386.43 g/mol. Its IUPAC name is (S)-(3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol.

Molecular Properties

• Compound Name: (S)-(3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol
• PubChem CID: 172542122
• Molecular Formula: C19H16F2N4OS
• Molecular Weight: 386.43 g/mol
• Exact Mass: 386.10
• IUPAC Name: (S)-(3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol
• SMILES: Cn1cc2cc(-c3ccc4cc([C@@H](O)C5CC(F)(F)C5)sc4n3)cnc2n1
• InChI: InChI=1S/C19H16F2N4OS/c1-25-9-12-4-11(8-22-17(12)24-25)14-3-2-10-5-15(27-18(10)23-14)16(26)13-6-19(20,21)7-13/h2-5,8-9,13,16,26H,6-7H2,1H3/t16-/m0/s1
• InChIKey: NBFPMOGUQLISQL-INIZCTEOSA-N
• XLogP: 4.32
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.43
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (S)-(3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol?

The IUPAC name of (S)-(3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol (CID 172542122) is (S)-(3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol.

What is the SMILES notation for (S)-(3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol?

The canonical SMILES for (S)-(3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol is Cn1cc2cc(-c3ccc4cc([C@@H](O)C5CC(F)(F)C5)sc4n3)cnc2n1.

What is the InChIKey of (S)-(3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol?

The InChIKey is NBFPMOGUQLISQL-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16F2N4OS/c1-25-9-12-4-11(8-22-17(12)24-25)14-3-2-10-5-15(27-18(10)23-14)16(26)13-6-19(20,21)7-13/h2-5,8-9,13,16,26H,6-7H2,1H3/t16-/m0/s1.

What are the key properties of (S)-(3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol?

(S)-(3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol has a molecular weight of 386.43 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-(3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol is sourced from PubChem (CID 172542122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).