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]urea

C22H21F3N8O2S — CID 134209018

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]urea

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]urea (PubChem CID 134209018) has the molecular formula C22H21F3N8O2S and a molecular weight of 518.53 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]urea.

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]urea
• PubChem CID: 134209018
• Molecular Formula: C22H21F3N8O2S
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.15
• 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]urea
• SMILES: COC(C)(c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2sc(C)nc12)C1CC1
• InChI: InChI=1S/C22H21F3N8O2S/c1-11-30-17-16(21(2,35-3)12-4-5-12)15(10-27-19(17)36-11)32-20(34)31-13-8-14(22(23,24)25)18(26-9-13)33-28-6-7-29-33/h6-10,12H,4-5H2,1-3H3,(H2,31,32,34)
• InChIKey: XPPWUVSZDYLDJW-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 119.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
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]urea?

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]urea (CID 134209018) 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]urea.

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]urea?

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]urea is COC(C)(c1c(NC(=O)Nc2cnc(-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]urea?

The InChIKey is XPPWUVSZDYLDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N8O2S/c1-11-30-17-16(21(2,35-3)12-4-5-12)15(10-27-19(17)36-11)32-20(34)31-13-8-14(22(23,24)25)18(26-9-13)33-28-6-7-29-33/h6-10,12H,4-5H2,1-3H3,(H2,31,32,34).

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]urea?

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]urea has a molecular weight of 518.53 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 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]urea is sourced from PubChem (CID 134209018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).