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

C25H28FN7O5S — CID 122701259

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

(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide (PubChem CID 122701259) has the molecular formula C25H28FN7O5S and a molecular weight of 557.61 g/mol. Its IUPAC name is (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide
• PubChem CID: 122701259
• Molecular Formula: C25H28FN7O5S
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.19
• IUPAC Name: (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide
• SMILES: COc1cc(C)cc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(F)cn3)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C25H28FN7O5S/c1-14-10-18(29-21(11-14)38-6)24-30-31-25(33(24)22-19(36-4)8-7-9-20(22)37-5)32-39(34,35)16(3)15(2)23-27-12-17(26)13-28-23/h7-13,15-16H,1-6H3,(H,31,32)/t15-,16-/m0/s1
• InChIKey: IQZMCOMEEITUFA-HOTGVXAUSA-N
• XLogP: 3.53
• TPSA: 143.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide (CID 122701259) is (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide.

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

The canonical SMILES for (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide is COc1cc(C)cc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(F)cn3)n2-c2c(OC)cccc2OC)n1.

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

The InChIKey is IQZMCOMEEITUFA-HOTGVXAUSA-N. The full InChI is InChI=1S/C25H28FN7O5S/c1-14-10-18(29-21(11-14)38-6)24-30-31-25(33(24)22-19(36-4)8-7-9-20(22)37-5)32-39(34,35)16(3)15(2)23-27-12-17(26)13-28-23/h7-13,15-16H,1-6H3,(H,31,32)/t15-,16-/m0/s1.

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

(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide has a molecular weight of 557.61 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 122701259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).