(2S,3R)-N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide

C23H23F2N7O4S — CID 122702463

About (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide

(2S,3R)-N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide (PubChem CID 122702463) has the molecular formula C23H23F2N7O4S and a molecular weight of 531.55 g/mol. Its IUPAC name is (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
• PubChem CID: 122702463
• Molecular Formula: C23H23F2N7O4S
• Molecular Weight: 531.55 g/mol
• Exact Mass: 531.15
• IUPAC Name: (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
• SMILES: COc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3cccc(OC)n3)n2-c2c(F)cccc2F)cn1
• InChI: InChI=1S/C23H23F2N7O4S/c1-13(18-11-27-20(36-4)12-26-18)14(2)37(33,34)31-23-30-29-22(17-9-6-10-19(28-17)35-3)32(23)21-15(24)7-5-8-16(21)25/h5-14H,1-4H3,(H,30,31)/t13-,14-/m0/s1
• InChIKey: QNOFNCVDFJPSJH-KBPBESRZSA-N
• XLogP: 3.35
• TPSA: 134.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.55
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide?

The IUPAC name of (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide (CID 122702463) is (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide.

What is the SMILES notation for (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide?

The canonical SMILES for (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide is COc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3cccc(OC)n3)n2-c2c(F)cccc2F)cn1.

What is the InChIKey of (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide?

The InChIKey is QNOFNCVDFJPSJH-KBPBESRZSA-N. The full InChI is InChI=1S/C23H23F2N7O4S/c1-13(18-11-27-20(36-4)12-26-18)14(2)37(33,34)31-23-30-29-22(17-9-6-10-19(28-17)35-3)32(23)21-15(24)7-5-8-16(21)25/h5-14H,1-4H3,(H,30,31)/t13-,14-/m0/s1.

What are the key properties of (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide?

(2S,3R)-N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide has a molecular weight of 531.55 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 122702463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).