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

C22H24FN7O5S — CID 134542540

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

(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoro-2-pyridinyl)-1-hydroxypropane-2-sulfonamide (PubChem CID 134542540) has the molecular formula C22H24FN7O5S and a molecular weight of 517.54 g/mol. Its IUPAC name is (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoro-2-pyridinyl)-1-hydroxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoro-2-pyridinyl)-1-hydroxypropane-2-sulfonamide
• PubChem CID: 134542540
• Molecular Formula: C22H24FN7O5S
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.15
• IUPAC Name: (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoro-2-pyridinyl)-1-hydroxypropane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)[C@H](O)c2ccc(F)cn2)nnc1-c1ccn(C)n1
• InChI: InChI=1S/C22H24FN7O5S/c1-13(20(31)15-9-8-14(23)12-24-15)36(32,33)28-22-26-25-21(16-10-11-29(2)27-16)30(22)19-17(34-3)6-5-7-18(19)35-4/h5-13,20,31H,1-4H3,(H,26,28)/t13-,20+/m1/s1
• InChIKey: AXQKXSBOHJYETO-XCLFUZPHSA-N
• XLogP: 2.08
• TPSA: 146.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoro-2-pyridinyl)-1-hydroxypropane-2-sulfonamide (CID 134542540) is (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoro-2-pyridinyl)-1-hydroxypropane-2-sulfonamide.

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

The canonical SMILES for (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoro-2-pyridinyl)-1-hydroxypropane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)[C@H](O)c2ccc(F)cn2)nnc1-c1ccn(C)n1.

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

The InChIKey is AXQKXSBOHJYETO-XCLFUZPHSA-N. The full InChI is InChI=1S/C22H24FN7O5S/c1-13(20(31)15-9-8-14(23)12-24-15)36(32,33)28-22-26-25-21(16-10-11-29(2)27-16)30(22)19-17(34-3)6-5-7-18(19)35-4/h5-13,20,31H,1-4H3,(H,26,28)/t13-,20+/m1/s1.

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

(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoro-2-pyridinyl)-1-hydroxypropane-2-sulfonamide has a molecular weight of 517.54 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoro-2-pyridinyl)-1-hydroxypropane-2-sulfonamide is sourced from PubChem (CID 134542540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).