3-(5-fluoropyrimidin-2-yl)-N-[4-(4-methoxy-2-oxo-1H-pyridin-3-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide

C22H23FN8O5S — CID 140772555

About 3-(5-fluoropyrimidin-2-yl)-N-[4-(4-methoxy-2-oxo-1H-pyridin-3-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide

3-(5-fluoropyrimidin-2-yl)-N-[4-(4-methoxy-2-oxo-1H-pyridin-3-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide (PubChem CID 140772555) has the molecular formula C22H23FN8O5S and a molecular weight of 530.54 g/mol. Its IUPAC name is 3-(5-fluoropyrimidin-2-yl)-N-[4-(4-methoxy-2-oxo-1H-pyridin-3-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide.

Molecular Properties

• Compound Name: 3-(5-fluoropyrimidin-2-yl)-N-[4-(4-methoxy-2-oxo-1H-pyridin-3-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
• PubChem CID: 140772555
• Molecular Formula: C22H23FN8O5S
• Molecular Weight: 530.54 g/mol
• Exact Mass: 530.15
• IUPAC Name: 3-(5-fluoropyrimidin-2-yl)-N-[4-(4-methoxy-2-oxo-1H-pyridin-3-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
• SMILES: COc1cccc(-c2nnc(NS(=O)(=O)C(C)C(C)c3ncc(F)cn3)n2-c2c(OC)cc[nH]c2=O)n1
• InChI: InChI=1S/C22H23FN8O5S/c1-12(19-25-10-14(23)11-26-19)13(2)37(33,34)30-22-29-28-20(15-6-5-7-17(27-15)36-4)31(22)18-16(35-3)8-9-24-21(18)32/h5-13H,1-4H3,(H,24,32)(H,29,30)
• InChIKey: BGMOEESEMUOFQZ-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 166.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.54
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoropyrimidin-2-yl)-N-[4-(4-methoxy-2-oxo-1H-pyridin-3-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?

The IUPAC name of 3-(5-fluoropyrimidin-2-yl)-N-[4-(4-methoxy-2-oxo-1H-pyridin-3-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide (CID 140772555) is 3-(5-fluoropyrimidin-2-yl)-N-[4-(4-methoxy-2-oxo-1H-pyridin-3-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide.

What is the SMILES notation for 3-(5-fluoropyrimidin-2-yl)-N-[4-(4-methoxy-2-oxo-1H-pyridin-3-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?

The canonical SMILES for 3-(5-fluoropyrimidin-2-yl)-N-[4-(4-methoxy-2-oxo-1H-pyridin-3-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)C(C)C(C)c3ncc(F)cn3)n2-c2c(OC)cc[nH]c2=O)n1.

What is the InChIKey of 3-(5-fluoropyrimidin-2-yl)-N-[4-(4-methoxy-2-oxo-1H-pyridin-3-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?

The InChIKey is BGMOEESEMUOFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN8O5S/c1-12(19-25-10-14(23)11-26-19)13(2)37(33,34)30-22-29-28-20(15-6-5-7-17(27-15)36-4)31(22)18-16(35-3)8-9-24-21(18)32/h5-13H,1-4H3,(H,24,32)(H,29,30).

What are the key properties of 3-(5-fluoropyrimidin-2-yl)-N-[4-(4-methoxy-2-oxo-1H-pyridin-3-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?

3-(5-fluoropyrimidin-2-yl)-N-[4-(4-methoxy-2-oxo-1H-pyridin-3-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide has a molecular weight of 530.54 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-fluoropyrimidin-2-yl)-N-[4-(4-methoxy-2-oxo-1H-pyridin-3-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide is sourced from PubChem (CID 140772555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).