(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide

C25H28FN7O5S — CID 122702005

About (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 122702005) has the molecular formula C25H28FN7O5S and a molecular weight of 557.61 g/mol. Its IUPAC name is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
• PubChem CID: 122702005
• Molecular Formula: C25H28FN7O5S
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.19
• IUPAC Name: (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
• SMILES: CCO[C@H](c1ncc(F)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2cncc(C)c2)n1-c1c(OC)cccc1OC
• InChI: InChI=1S/C25H28FN7O5S/c1-6-38-22(23-28-13-18(26)14-29-23)16(3)39(34,35)32-25-31-30-24(17-10-15(2)11-27-12-17)33(25)21-19(36-4)8-7-9-20(21)37-5/h7-14,16,22H,6H2,1-5H3,(H,31,32)/t16-,22-/m0/s1
• InChIKey: NALPJGTZGZZFKE-AOMKIAJQSA-N
• XLogP: 3.49
• TPSA: 143.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide?

The IUPAC name of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide (CID 122702005) is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide.

What is the SMILES notation for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide?

The canonical SMILES for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide is CCO[C@H](c1ncc(F)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2cncc(C)c2)n1-c1c(OC)cccc1OC.

What is the InChIKey of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide?

The InChIKey is NALPJGTZGZZFKE-AOMKIAJQSA-N. The full InChI is InChI=1S/C25H28FN7O5S/c1-6-38-22(23-28-13-18(26)14-29-23)16(3)39(34,35)32-25-31-30-24(17-10-15(2)11-27-12-17)33(25)21-19(36-4)8-7-9-20(21)37-5/h7-14,16,22H,6H2,1-5H3,(H,31,32)/t16-,22-/m0/s1.

What are the key properties of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide?

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 557.61 g/mol, XLogP of 3.49, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 122702005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).