1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide

C21H20ClF3N8O5S — CID 134522401

About 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide

1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide (PubChem CID 134522401) has the molecular formula C21H20ClF3N8O5S and a molecular weight of 588.96 g/mol. Its IUPAC name is 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
• PubChem CID: 134522401
• Molecular Formula: C21H20ClF3N8O5S
• Molecular Weight: 588.96 g/mol
• Exact Mass: 588.09
• IUPAC Name: 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
• SMILES: COc1cccc(-c2nnc(NS(=O)(=O)C(C)C(OC)c3ncc(Cl)cn3)n2Cc2cc(C(F)(F)F)no2)n1
• InChI: InChI=1S/C21H20ClF3N8O5S/c1-11(17(37-3)18-26-8-12(22)9-27-18)39(34,35)32-20-30-29-19(14-5-4-6-16(28-14)36-2)33(20)10-13-7-15(31-38-13)21(23,24)25/h4-9,11,17H,10H2,1-3H3,(H,30,32)
• InChIKey: MJMYJOBTIZVNRP-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 160.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.96
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide?

The IUPAC name of 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide (CID 134522401) is 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide.

What is the SMILES notation for 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide?

The canonical SMILES for 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)C(C)C(OC)c3ncc(Cl)cn3)n2Cc2cc(C(F)(F)F)no2)n1.

What is the InChIKey of 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide?

The InChIKey is MJMYJOBTIZVNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N8O5S/c1-11(17(37-3)18-26-8-12(22)9-27-18)39(34,35)32-20-30-29-19(14-5-4-6-16(28-14)36-2)33(20)10-13-7-15(31-38-13)21(23,24)25/h4-9,11,17H,10H2,1-3H3,(H,30,32).

What are the key properties of 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide?

1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide has a molecular weight of 588.96 g/mol, XLogP of 3.37, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 134522401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).