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

C29H28FN7O4S — CID 122702670

About (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-phenyl-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-phenyl-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide (PubChem CID 122702670) has the molecular formula C29H28FN7O4S and a molecular weight of 589.65 g/mol. Its IUPAC name is (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-phenyl-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-phenyl-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide
• PubChem CID: 122702670
• Molecular Formula: C29H28FN7O4S
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.19
• IUPAC Name: (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-phenyl-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(F)cn2)nnc1-c1cccc(-c2ccccc2)n1
• InChI: InChI=1S/C29H28FN7O4S/c1-18(27-31-16-21(30)17-32-27)19(2)42(38,39)36-29-35-34-28(37(29)26-24(40-3)14-9-15-25(26)41-4)23-13-8-12-22(33-23)20-10-6-5-7-11-20/h5-19H,1-4H3,(H,35,36)/t18-,19-/m0/s1
• InChIKey: GQFLDWYQNPYJMJ-OALUTQOASA-N
• XLogP: 4.88
• TPSA: 134.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	4.88
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-dimethoxyphenyl)-5-(6-phenyl-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-phenyl-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide (CID 122702670) is (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-phenyl-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-phenyl-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-phenyl-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(F)cn2)nnc1-c1cccc(-c2ccccc2)n1.

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

The InChIKey is GQFLDWYQNPYJMJ-OALUTQOASA-N. The full InChI is InChI=1S/C29H28FN7O4S/c1-18(27-31-16-21(30)17-32-27)19(2)42(38,39)36-29-35-34-28(37(29)26-24(40-3)14-9-15-25(26)41-4)23-13-8-12-22(33-23)20-10-6-5-7-11-20/h5-19H,1-4H3,(H,35,36)/t18-,19-/m0/s1.

What are the key properties of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-phenyl-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-phenyl-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide has a molecular weight of 589.65 g/mol, XLogP of 4.88, 10 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-dimethoxyphenyl)-5-(6-phenyl-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 122702670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).