1-[7-(1-cyclobutylethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one

C24H23F3N6OS — CID 149446491

About 1-[7-(1-cyclobutylethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one

1-[7-(1-cyclobutylethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one (PubChem CID 149446491) has the molecular formula C24H23F3N6OS and a molecular weight of 500.55 g/mol. Its IUPAC name is 1-[7-(1-cyclobutylethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[7-(1-cyclobutylethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
• PubChem CID: 149446491
• Molecular Formula: C24H23F3N6OS
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.16
• IUPAC Name: 1-[7-(1-cyclobutylethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
• SMILES: Cc1nc2c(C(C)C3CCC3)c(CC(=O)Cc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc2s1
• InChI: InChI=1S/C24H23F3N6OS/c1-13(16-4-3-5-16)20-17(12-29-23-21(20)32-14(2)35-23)10-18(34)8-15-9-19(24(25,26)27)22(28-11-15)33-30-6-7-31-33/h6-7,9,11-13,16H,3-5,8,10H2,1-2H3
• InChIKey: YWUBTUWBRHMSML-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 86.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[7-(1-cyclobutylethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?

The IUPAC name of 1-[7-(1-cyclobutylethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one (CID 149446491) is 1-[7-(1-cyclobutylethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one.

What is the SMILES notation for 1-[7-(1-cyclobutylethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?

The canonical SMILES for 1-[7-(1-cyclobutylethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one is Cc1nc2c(C(C)C3CCC3)c(CC(=O)Cc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc2s1.

What is the InChIKey of 1-[7-(1-cyclobutylethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?

The InChIKey is YWUBTUWBRHMSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6OS/c1-13(16-4-3-5-16)20-17(12-29-23-21(20)32-14(2)35-23)10-18(34)8-15-9-19(24(25,26)27)22(28-11-15)33-30-6-7-31-33/h6-7,9,11-13,16H,3-5,8,10H2,1-2H3.

What are the key properties of 1-[7-(1-cyclobutylethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?

1-[7-(1-cyclobutylethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one has a molecular weight of 500.55 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(1-cyclobutylethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one is sourced from PubChem (CID 149446491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).