6-[4-(2,6-dimethoxyphenyl)-5-[[(2R)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylamino]-1,2,4-triazol-3-yl]-N-ethylpyridine-2-carboxamide

C25H27FN8O5S — CID 122701624

About 6-[4-(2,6-dimethoxyphenyl)-5-[[(2R)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylamino]-1,2,4-triazol-3-yl]-N-ethylpyridine-2-carboxamide

6-[4-(2,6-dimethoxyphenyl)-5-[[(2R)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylamino]-1,2,4-triazol-3-yl]-N-ethylpyridine-2-carboxamide (PubChem CID 122701624) has the molecular formula C25H27FN8O5S and a molecular weight of 570.61 g/mol. Its IUPAC name is 6-[4-(2,6-dimethoxyphenyl)-5-[[(2R)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylamino]-1,2,4-triazol-3-yl]-N-ethylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[4-(2,6-dimethoxyphenyl)-5-[[(2R)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylamino]-1,2,4-triazol-3-yl]-N-ethylpyridine-2-carboxamide
• PubChem CID: 122701624
• Molecular Formula: C25H27FN8O5S
• Molecular Weight: 570.61 g/mol
• Exact Mass: 570.18
• IUPAC Name: 6-[4-(2,6-dimethoxyphenyl)-5-[[(2R)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylamino]-1,2,4-triazol-3-yl]-N-ethylpyridine-2-carboxamide
• SMILES: CCNC(=O)c1cccc(-c2nnc(NS(=O)(=O)[C@H](C)Cc3ncc(F)cn3)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C25H27FN8O5S/c1-5-27-24(35)18-9-6-8-17(30-18)23-31-32-25(34(23)22-19(38-3)10-7-11-20(22)39-4)33-40(36,37)15(2)12-21-28-13-16(26)14-29-21/h6-11,13-15H,5,12H2,1-4H3,(H,27,35)(H,32,33)/t15-/m1/s1
• InChIKey: FQIKNKMXMLDFDH-OAHLLOKOSA-N
• XLogP: 2.40
• TPSA: 163.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.61
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 6-[4-(2,6-dimethoxyphenyl)-5-[[(2R)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylamino]-1,2,4-triazol-3-yl]-N-ethylpyridine-2-carboxamide (CID 122701624) is 6-[4-(2,6-dimethoxyphenyl)-5-[[(2R)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylamino]-1,2,4-triazol-3-yl]-N-ethylpyridine-2-carboxamide.

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

The canonical SMILES for 6-[4-(2,6-dimethoxyphenyl)-5-[[(2R)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylamino]-1,2,4-triazol-3-yl]-N-ethylpyridine-2-carboxamide is CCNC(=O)c1cccc(-c2nnc(NS(=O)(=O)[C@H](C)Cc3ncc(F)cn3)n2-c2c(OC)cccc2OC)n1.

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

The InChIKey is FQIKNKMXMLDFDH-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H27FN8O5S/c1-5-27-24(35)18-9-6-8-17(30-18)23-31-32-25(34(23)22-19(38-3)10-7-11-20(22)39-4)33-40(36,37)15(2)12-21-28-13-16(26)14-29-21/h6-11,13-15H,5,12H2,1-4H3,(H,27,35)(H,32,33)/t15-/m1/s1.

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

6-[4-(2,6-dimethoxyphenyl)-5-[[(2R)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylamino]-1,2,4-triazol-3-yl]-N-ethylpyridine-2-carboxamide has a molecular weight of 570.61 g/mol, XLogP of 2.40, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(2,6-dimethoxyphenyl)-5-[[(2R)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylamino]-1,2,4-triazol-3-yl]-N-ethylpyridine-2-carboxamide is sourced from PubChem (CID 122701624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).