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

C24H23F3N6O2S — CID 148676969

About 1-[7-(1-cyclopropyl-1-methoxyethyl)-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-cyclopropyl-1-methoxyethyl)-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 148676969) has the molecular formula C24H23F3N6O2S and a molecular weight of 516.55 g/mol. Its IUPAC name is 1-[7-(1-cyclopropyl-1-methoxyethyl)-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-cyclopropyl-1-methoxyethyl)-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: 148676969
• Molecular Formula: C24H23F3N6O2S
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.16
• IUPAC Name: 1-[7-(1-cyclopropyl-1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
• SMILES: COC(C)(c1c(CC(=O)Cc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2sc(C)nc12)C1CC1
• InChI: InChI=1S/C24H23F3N6O2S/c1-13-32-20-19(23(2,35-3)16-4-5-16)15(12-29-22(20)36-13)10-17(34)8-14-9-18(24(25,26)27)21(28-11-14)33-30-6-7-31-33/h6-7,9,11-12,16H,4-5,8,10H2,1-3H3
• InChIKey: NQVNYARLKDDQOI-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 95.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[7-(1-cyclopropyl-1-methoxyethyl)-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-cyclopropyl-1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one (CID 148676969) is 1-[7-(1-cyclopropyl-1-methoxyethyl)-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-cyclopropyl-1-methoxyethyl)-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-cyclopropyl-1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one is COC(C)(c1c(CC(=O)Cc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2sc(C)nc12)C1CC1.

What is the InChIKey of 1-[7-(1-cyclopropyl-1-methoxyethyl)-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 NQVNYARLKDDQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O2S/c1-13-32-20-19(23(2,35-3)16-4-5-16)15(12-29-22(20)36-13)10-17(34)8-14-9-18(24(25,26)27)21(28-11-14)33-30-6-7-31-33/h6-7,9,11-12,16H,4-5,8,10H2,1-3H3.

What are the key properties of 1-[7-(1-cyclopropyl-1-methoxyethyl)-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-cyclopropyl-1-methoxyethyl)-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 516.55 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(1-cyclopropyl-1-methoxyethyl)-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 148676969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).