(3S,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfamoyl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxamide

C25H27FN8O6S — CID 134543650

About (3S,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfamoyl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxamide

(3S,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfamoyl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 134543650) has the molecular formula C25H27FN8O6S and a molecular weight of 586.61 g/mol. Its IUPAC name is (3S,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfamoyl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfamoyl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxamide
• PubChem CID: 134543650
• Molecular Formula: C25H27FN8O6S
• Molecular Weight: 586.61 g/mol
• Exact Mass: 586.18
• IUPAC Name: (3S,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfamoyl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H]2C[C@H](C(N)=O)CN(c3ncc(F)cn3)C2)nnc1-c1ccc(C)o1
• InChI: InChI=1S/C25H27FN8O6S/c1-14-7-8-20(40-14)23-30-31-25(34(23)21-18(38-2)5-4-6-19(21)39-3)32-41(36,37)17-9-15(22(27)35)12-33(13-17)24-28-10-16(26)11-29-24/h4-8,10-11,15,17H,9,12-13H2,1-3H3,(H2,27,35)(H,31,32)/t15-,17+/m0/s1
• InChIKey: WXYHAVJVLZNSSM-DOTOQJQBSA-N
• XLogP: 1.90
• TPSA: 180.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.61
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfamoyl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxamide?

The IUPAC name of (3S,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfamoyl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxamide (CID 134543650) is (3S,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfamoyl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxamide.

What is the SMILES notation for (3S,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfamoyl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxamide?

The canonical SMILES for (3S,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfamoyl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H]2C[C@H](C(N)=O)CN(c3ncc(F)cn3)C2)nnc1-c1ccc(C)o1.

What is the InChIKey of (3S,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfamoyl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxamide?

The InChIKey is WXYHAVJVLZNSSM-DOTOQJQBSA-N. The full InChI is InChI=1S/C25H27FN8O6S/c1-14-7-8-20(40-14)23-30-31-25(34(23)21-18(38-2)5-4-6-19(21)39-3)32-41(36,37)17-9-15(22(27)35)12-33(13-17)24-28-10-16(26)11-29-24/h4-8,10-11,15,17H,9,12-13H2,1-3H3,(H2,27,35)(H,31,32)/t15-,17+/m0/s1.

What are the key properties of (3S,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfamoyl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxamide?

(3S,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfamoyl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 586.61 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfamoyl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 134543650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).