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

C26H30FN7O6S — CID 122701945

About (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(2-methoxyethoxy)-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-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide (PubChem CID 122701945) has the molecular formula C26H30FN7O6S and a molecular weight of 587.63 g/mol. Its IUPAC name is (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(2-methoxyethoxy)-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-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide
• PubChem CID: 122701945
• Molecular Formula: C26H30FN7O6S
• Molecular Weight: 587.63 g/mol
• Exact Mass: 587.20
• IUPAC Name: (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide
• SMILES: COCCOc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(F)cn3)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C26H30FN7O6S/c1-16(24-28-14-18(27)15-29-24)17(2)41(35,36)33-26-32-31-25(19-8-6-11-22(30-19)40-13-12-37-3)34(26)23-20(38-4)9-7-10-21(23)39-5/h6-11,14-17H,12-13H2,1-5H3,(H,32,33)/t16-,17-/m0/s1
• InChIKey: OEUDHAXHNDGJNS-IRXDYDNUSA-N
• XLogP: 3.23
• TPSA: 152.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.63
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(2-methoxyethoxy)-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-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide (CID 122701945) is (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(2-methoxyethoxy)-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-(2-methoxyethoxy)-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-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide is COCCOc1cccc(-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-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide?

The InChIKey is OEUDHAXHNDGJNS-IRXDYDNUSA-N. The full InChI is InChI=1S/C26H30FN7O6S/c1-16(24-28-14-18(27)15-29-24)17(2)41(35,36)33-26-32-31-25(19-8-6-11-22(30-19)40-13-12-37-3)34(26)23-20(38-4)9-7-10-21(23)39-5/h6-11,14-17H,12-13H2,1-5H3,(H,32,33)/t16-,17-/m0/s1.

What are the key properties of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(2-methoxyethoxy)-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-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide has a molecular weight of 587.63 g/mol, XLogP of 3.23, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 122701945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).