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

C22H23F3N8O2S — CID 155275842

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

1-[7-(2-cyclopropyl-1-methoxyethyl)-2-methyl-6,7-dihydro-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 155275842) has the molecular formula C22H23F3N8O2S and a molecular weight of 520.54 g/mol. Its IUPAC name is 1-[7-(2-cyclopropyl-1-methoxyethyl)-2-methyl-6,7-dihydro-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[7-(2-cyclopropyl-1-methoxyethyl)-2-methyl-6,7-dihydro-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
• PubChem CID: 155275842
• Molecular Formula: C22H23F3N8O2S
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.16
• IUPAC Name: 1-[7-(2-cyclopropyl-1-methoxyethyl)-2-methyl-6,7-dihydro-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
• SMILES: COC(CC1CC1)C1c2nc(C)sc2N=CC1NC(=O)Nc1cnc(-n2nccn2)c(C(F)(F)F)c1
• InChI: InChI=1S/C22H23F3N8O2S/c1-11-30-18-17(16(35-2)7-12-3-4-12)15(10-27-20(18)36-11)32-21(34)31-13-8-14(22(23,24)25)19(26-9-13)33-28-5-6-29-33/h5-6,8-10,12,15-17H,3-4,7H2,1-2H3,(H2,31,32,34)
• InChIKey: WPCDAEFACZPXSI-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 119.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[7-(2-cyclopropyl-1-methoxyethyl)-2-methyl-6,7-dihydro-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (CID 155275842) is 1-[7-(2-cyclopropyl-1-methoxyethyl)-2-methyl-6,7-dihydro-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.

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

The canonical SMILES for 1-[7-(2-cyclopropyl-1-methoxyethyl)-2-methyl-6,7-dihydro-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is COC(CC1CC1)C1c2nc(C)sc2N=CC1NC(=O)Nc1cnc(-n2nccn2)c(C(F)(F)F)c1.

What is the InChIKey of 1-[7-(2-cyclopropyl-1-methoxyethyl)-2-methyl-6,7-dihydro-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?

The InChIKey is WPCDAEFACZPXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N8O2S/c1-11-30-18-17(16(35-2)7-12-3-4-12)15(10-27-20(18)36-11)32-21(34)31-13-8-14(22(23,24)25)19(26-9-13)33-28-5-6-29-33/h5-6,8-10,12,15-17H,3-4,7H2,1-2H3,(H2,31,32,34).

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

1-[7-(2-cyclopropyl-1-methoxyethyl)-2-methyl-6,7-dihydro-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 520.54 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(2-cyclopropyl-1-methoxyethyl)-2-methyl-6,7-dihydro-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 155275842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).