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

C22H21F2N3OS — CID 172542461

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

(S)-(3,3-difluorocyclobutyl)-[6-(2-propan-2-ylindazol-5-yl)thieno[2,3-b]pyridin-2-yl]methanol (PubChem CID 172542461) has the molecular formula C22H21F2N3OS and a molecular weight of 413.49 g/mol. Its IUPAC name is (S)-(3,3-difluorocyclobutyl)-[6-(2-propan-2-ylindazol-5-yl)thieno[2,3-b]pyridin-2-yl]methanol.

Molecular Properties

• Compound Name: (S)-(3,3-difluorocyclobutyl)-[6-(2-propan-2-ylindazol-5-yl)thieno[2,3-b]pyridin-2-yl]methanol
• PubChem CID: 172542461
• Molecular Formula: C22H21F2N3OS
• Molecular Weight: 413.49 g/mol
• Exact Mass: 413.14
• IUPAC Name: (S)-(3,3-difluorocyclobutyl)-[6-(2-propan-2-ylindazol-5-yl)thieno[2,3-b]pyridin-2-yl]methanol
• SMILES: CC(C)n1cc2cc(-c3ccc4cc([C@@H](O)C5CC(F)(F)C5)sc4n3)ccc2n1
• InChI: InChI=1S/C22H21F2N3OS/c1-12(2)27-11-15-7-13(3-6-18(15)26-27)17-5-4-14-8-19(29-21(14)25-17)20(28)16-9-22(23,24)10-16/h3-8,11-12,16,20,28H,9-10H2,1-2H3/t20-/m0/s1
• InChIKey: BYNLDWOWQBWJRE-FQEVSTJZSA-N
• XLogP: 5.97
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.49
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (S)-(3,3-difluorocyclobutyl)-[6-(2-propan-2-ylindazol-5-yl)thieno[2,3-b]pyridin-2-yl]methanol (CID 172542461) is (S)-(3,3-difluorocyclobutyl)-[6-(2-propan-2-ylindazol-5-yl)thieno[2,3-b]pyridin-2-yl]methanol.

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

The canonical SMILES for (S)-(3,3-difluorocyclobutyl)-[6-(2-propan-2-ylindazol-5-yl)thieno[2,3-b]pyridin-2-yl]methanol is CC(C)n1cc2cc(-c3ccc4cc([C@@H](O)C5CC(F)(F)C5)sc4n3)ccc2n1.

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

The InChIKey is BYNLDWOWQBWJRE-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21F2N3OS/c1-12(2)27-11-15-7-13(3-6-18(15)26-27)17-5-4-14-8-19(29-21(14)25-17)20(28)16-9-22(23,24)10-16/h3-8,11-12,16,20,28H,9-10H2,1-2H3/t20-/m0/s1.

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

(S)-(3,3-difluorocyclobutyl)-[6-(2-propan-2-ylindazol-5-yl)thieno[2,3-b]pyridin-2-yl]methanol has a molecular weight of 413.49 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-(3,3-difluorocyclobutyl)-[6-(2-propan-2-ylindazol-5-yl)thieno[2,3-b]pyridin-2-yl]methanol is sourced from PubChem (CID 172542461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).