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

C20H17F6N9OS — CID 134209505

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

1-[7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 134209505) has the molecular formula C20H17F6N9OS and a molecular weight of 545.47 g/mol. Its IUPAC name is 1-[7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-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-(dimethylamino)-2,2,2-trifluoroethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
• PubChem CID: 134209505
• Molecular Formula: C20H17F6N9OS
• Molecular Weight: 545.47 g/mol
• Exact Mass: 545.12
• IUPAC Name: 1-[7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
• SMILES: Cc1nc2c(C(N(C)C)C(F)(F)F)c(NC(=O)Nc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc2s1
• InChI: InChI=1S/C20H17F6N9OS/c1-9-31-14-13(15(34(2)3)20(24,25)26)12(8-28-17(14)37-9)33-18(36)32-10-6-11(19(21,22)23)16(27-7-10)35-29-4-5-30-35/h4-8,15H,1-3H3,(H2,32,33,36)
• InChIKey: ONYXAZNCTOCXAI-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 113.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.47
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-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-(dimethylamino)-2,2,2-trifluoroethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (CID 134209505) is 1-[7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-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-(dimethylamino)-2,2,2-trifluoroethyl]-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-(dimethylamino)-2,2,2-trifluoroethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is Cc1nc2c(C(N(C)C)C(F)(F)F)c(NC(=O)Nc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc2s1.

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

The InChIKey is ONYXAZNCTOCXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N9OS/c1-9-31-14-13(15(34(2)3)20(24,25)26)12(8-28-17(14)37-9)33-18(36)32-10-6-11(19(21,22)23)16(27-7-10)35-29-4-5-30-35/h4-8,15H,1-3H3,(H2,32,33,36).

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

1-[7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-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 545.47 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-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 134209505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).