(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoro-2-pyridinyl)-1-methoxypropane-2-sulfonamide

C25H27FN6O5S — CID 122701601

About (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoro-2-pyridinyl)-1-methoxypropane-2-sulfonamide

(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoro-2-pyridinyl)-1-methoxypropane-2-sulfonamide (PubChem CID 122701601) has the molecular formula C25H27FN6O5S and a molecular weight of 542.59 g/mol. Its IUPAC name is (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoro-2-pyridinyl)-1-methoxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoro-2-pyridinyl)-1-methoxypropane-2-sulfonamide
• PubChem CID: 122701601
• Molecular Formula: C25H27FN6O5S
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.17
• IUPAC Name: (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoro-2-pyridinyl)-1-methoxypropane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)[C@H](OC)c2ccc(F)cn2)nnc1-c1cncc(C)c1
• InChI: InChI=1S/C25H27FN6O5S/c1-15-11-17(13-27-12-15)24-29-30-25(32(24)22-20(35-3)7-6-8-21(22)36-4)31-38(33,34)16(2)23(37-5)19-10-9-18(26)14-28-19/h6-14,16,23H,1-5H3,(H,30,31)/t16-,23+/m1/s1
• InChIKey: LYGBCFYRYJFDNV-MWTRTKDXSA-N
• XLogP: 3.71
• TPSA: 130.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoro-2-pyridinyl)-1-methoxypropane-2-sulfonamide (CID 122701601) is (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoro-2-pyridinyl)-1-methoxypropane-2-sulfonamide.

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

The canonical SMILES for (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoro-2-pyridinyl)-1-methoxypropane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)[C@H](OC)c2ccc(F)cn2)nnc1-c1cncc(C)c1.

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

The InChIKey is LYGBCFYRYJFDNV-MWTRTKDXSA-N. The full InChI is InChI=1S/C25H27FN6O5S/c1-15-11-17(13-27-12-15)24-29-30-25(32(24)22-20(35-3)7-6-8-21(22)36-4)31-38(33,34)16(2)23(37-5)19-10-9-18(26)14-28-19/h6-14,16,23H,1-5H3,(H,30,31)/t16-,23+/m1/s1.

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

(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoro-2-pyridinyl)-1-methoxypropane-2-sulfonamide has a molecular weight of 542.59 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoro-2-pyridinyl)-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 122701601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).