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

C23H24FN7O6S — CID 122701748

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

(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide (PubChem CID 122701748) has the molecular formula C23H24FN7O6S and a molecular weight of 545.55 g/mol. Its IUPAC name is (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide
• PubChem CID: 122701748
• Molecular Formula: C23H24FN7O6S
• Molecular Weight: 545.55 g/mol
• Exact Mass: 545.15
• IUPAC Name: (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide
• SMILES: COc1cccc(-c2nnc(NS(=O)(=O)[C@H](C)[C@@H](O)c3ncc(F)cn3)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C23H24FN7O6S/c1-13(20(32)21-25-11-14(24)12-26-21)38(33,34)30-23-29-28-22(15-7-5-10-18(27-15)37-4)31(23)19-16(35-2)8-6-9-17(19)36-3/h5-13,20,32H,1-4H3,(H,29,30)/t13-,20-/m1/s1
• InChIKey: MIKXHKXUORHIOK-ZUOKHONESA-N
• XLogP: 2.15
• TPSA: 163.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.55
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide (CID 122701748) is (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide.

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

The canonical SMILES for (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@H](C)[C@@H](O)c3ncc(F)cn3)n2-c2c(OC)cccc2OC)n1.

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

The InChIKey is MIKXHKXUORHIOK-ZUOKHONESA-N. The full InChI is InChI=1S/C23H24FN7O6S/c1-13(20(32)21-25-11-14(24)12-26-21)38(33,34)30-23-29-28-22(15-7-5-10-18(27-15)37-4)31(23)19-16(35-2)8-6-9-17(19)36-3/h5-13,20,32H,1-4H3,(H,29,30)/t13-,20-/m1/s1.

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

(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide has a molecular weight of 545.55 g/mol, XLogP of 2.15, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide is sourced from PubChem (CID 122701748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).