6-[4-(2,6-dimethoxyphenyl)-5-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-N,N-dimethylpyridine-2-carboxamide

C26H28FN7O5S — CID 146919611

About 6-[4-(2,6-dimethoxyphenyl)-5-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-N,N-dimethylpyridine-2-carboxamide

6-[4-(2,6-dimethoxyphenyl)-5-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 146919611) has the molecular formula C26H28FN7O5S and a molecular weight of 569.62 g/mol. Its IUPAC name is 6-[4-(2,6-dimethoxyphenyl)-5-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[4-(2,6-dimethoxyphenyl)-5-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-N,N-dimethylpyridine-2-carboxamide
• PubChem CID: 146919611
• Molecular Formula: C26H28FN7O5S
• Molecular Weight: 569.62 g/mol
• Exact Mass: 569.19
• IUPAC Name: 6-[4-(2,6-dimethoxyphenyl)-5-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-N,N-dimethylpyridine-2-carboxamide
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)Cc2ncc(F)cn2)nnc1-c1cccc(C(=O)N(C)C)n1
• InChI: InChI=1S/C26H28FN7O5S/c1-16(12-22-28-13-17(27)14-29-22)40(36,37)15-23-31-32-25(18-8-6-9-19(30-18)26(35)33(2)3)34(23)24-20(38-4)10-7-11-21(24)39-5/h6-11,13-14,16H,12,15H2,1-5H3/t16-/m0/s1
• InChIKey: ACXNMJFSMWUICQ-INIZCTEOSA-N
• XLogP: 2.52
• TPSA: 142.29 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.62
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,6-dimethoxyphenyl)-5-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-N,N-dimethylpyridine-2-carboxamide?

The IUPAC name of 6-[4-(2,6-dimethoxyphenyl)-5-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-N,N-dimethylpyridine-2-carboxamide (CID 146919611) is 6-[4-(2,6-dimethoxyphenyl)-5-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-N,N-dimethylpyridine-2-carboxamide.

What is the SMILES notation for 6-[4-(2,6-dimethoxyphenyl)-5-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-N,N-dimethylpyridine-2-carboxamide?

The canonical SMILES for 6-[4-(2,6-dimethoxyphenyl)-5-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-N,N-dimethylpyridine-2-carboxamide is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)Cc2ncc(F)cn2)nnc1-c1cccc(C(=O)N(C)C)n1.

What is the InChIKey of 6-[4-(2,6-dimethoxyphenyl)-5-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-N,N-dimethylpyridine-2-carboxamide?

The InChIKey is ACXNMJFSMWUICQ-INIZCTEOSA-N. The full InChI is InChI=1S/C26H28FN7O5S/c1-16(12-22-28-13-17(27)14-29-22)40(36,37)15-23-31-32-25(18-8-6-9-19(30-18)26(35)33(2)3)34(23)24-20(38-4)10-7-11-21(24)39-5/h6-11,13-14,16H,12,15H2,1-5H3/t16-/m0/s1.

What are the key properties of 6-[4-(2,6-dimethoxyphenyl)-5-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-N,N-dimethylpyridine-2-carboxamide?

6-[4-(2,6-dimethoxyphenyl)-5-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 569.62 g/mol, XLogP of 2.52, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(2,6-dimethoxyphenyl)-5-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 146919611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).