(2S,3R)-N-[4-(2-fluoro-6-methoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide

C24H26FN7O3S — CID 122701596

About (2S,3R)-N-[4-(2-fluoro-6-methoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide

(2S,3R)-N-[4-(2-fluoro-6-methoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide (PubChem CID 122701596) has the molecular formula C24H26FN7O3S and a molecular weight of 511.58 g/mol. Its IUPAC name is (2S,3R)-N-[4-(2-fluoro-6-methoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[4-(2-fluoro-6-methoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
• PubChem CID: 122701596
• Molecular Formula: C24H26FN7O3S
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.18
• IUPAC Name: (2S,3R)-N-[4-(2-fluoro-6-methoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
• SMILES: COc1cccc(F)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1-c1cncc(C)c1
• InChI: InChI=1S/C24H26FN7O3S/c1-14-9-18(13-26-10-14)23-29-30-24(32(23)21-19(25)7-6-8-20(21)35-5)31-36(33,34)17(4)16(3)22-27-11-15(2)12-28-22/h6-13,16-17H,1-5H3,(H,30,31)/t16-,17-/m0/s1
• InChIKey: NDJDFQQBNXUYBX-IRXDYDNUSA-N
• XLogP: 3.82
• TPSA: 124.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[4-(2-fluoro-6-methoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?

The IUPAC name of (2S,3R)-N-[4-(2-fluoro-6-methoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide (CID 122701596) is (2S,3R)-N-[4-(2-fluoro-6-methoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide.

What is the SMILES notation for (2S,3R)-N-[4-(2-fluoro-6-methoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?

The canonical SMILES for (2S,3R)-N-[4-(2-fluoro-6-methoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide is COc1cccc(F)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1-c1cncc(C)c1.

What is the InChIKey of (2S,3R)-N-[4-(2-fluoro-6-methoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?

The InChIKey is NDJDFQQBNXUYBX-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H26FN7O3S/c1-14-9-18(13-26-10-14)23-29-30-24(32(23)21-19(25)7-6-8-20(21)35-5)31-36(33,34)17(4)16(3)22-27-11-15(2)12-28-22/h6-13,16-17H,1-5H3,(H,30,31)/t16-,17-/m0/s1.

What are the key properties of (2S,3R)-N-[4-(2-fluoro-6-methoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?

(2S,3R)-N-[4-(2-fluoro-6-methoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide has a molecular weight of 511.58 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[4-(2-fluoro-6-methoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 122701596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).