(2S,3R)-3-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-3,4-didehydropyridin-2-yl]-1,2,4-triazol-3-yl]butane-2-sulfonamide

C26H22F7N7O6S — CID 126552811

About (2S,3R)-3-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-3,4-didehydropyridin-2-yl]-1,2,4-triazol-3-yl]butane-2-sulfonamide

(2S,3R)-3-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-3,4-didehydropyridin-2-yl]-1,2,4-triazol-3-yl]butane-2-sulfonamide (PubChem CID 126552811) has the molecular formula C26H22F7N7O6S and a molecular weight of 693.56 g/mol. Its IUPAC name is (2S,3R)-3-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-3,4-didehydropyridin-2-yl]-1,2,4-triazol-3-yl]butane-2-sulfonamide.

Molecular Properties

• Compound Name: (2S,3R)-3-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-3,4-didehydropyridin-2-yl]-1,2,4-triazol-3-yl]butane-2-sulfonamide
• PubChem CID: 126552811
• Molecular Formula: C26H22F7N7O6S
• Molecular Weight: 693.56 g/mol
• Exact Mass: 693.12
• IUPAC Name: (2S,3R)-3-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-3,4-didehydropyridin-2-yl]-1,2,4-triazol-3-yl]butane-2-sulfonamide
• SMILES: COc1cccc(O)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(F)cn2)nnc1-c1c#ccc(OCC(O)(C(F)(F)F)C(F)(F)F)n1
• InChI: InChI=1S/C26H22F7N7O6S/c1-13(21-34-10-15(27)11-35-21)14(2)47(43,44)39-23-38-37-22(40(23)20-17(41)7-5-8-18(20)45-3)16-6-4-9-19(36-16)46-12-24(42,25(28,29)30)26(31,32)33/h5,7-11,13-14,41-42H,12H2,1-3H3,(H,38,39)/t13-,14-/m0/s1
• InChIKey: PBYTYBXEYGDRME-KBPBESRZSA-N
• XLogP: 3.74
• TPSA: 174.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.56
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-3,4-didehydropyridin-2-yl]-1,2,4-triazol-3-yl]butane-2-sulfonamide?

The IUPAC name of (2S,3R)-3-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-3,4-didehydropyridin-2-yl]-1,2,4-triazol-3-yl]butane-2-sulfonamide (CID 126552811) is (2S,3R)-3-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-3,4-didehydropyridin-2-yl]-1,2,4-triazol-3-yl]butane-2-sulfonamide.

What is the SMILES notation for (2S,3R)-3-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-3,4-didehydropyridin-2-yl]-1,2,4-triazol-3-yl]butane-2-sulfonamide?

The canonical SMILES for (2S,3R)-3-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-3,4-didehydropyridin-2-yl]-1,2,4-triazol-3-yl]butane-2-sulfonamide is COc1cccc(O)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(F)cn2)nnc1-c1c#ccc(OCC(O)(C(F)(F)F)C(F)(F)F)n1.

What is the InChIKey of (2S,3R)-3-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-3,4-didehydropyridin-2-yl]-1,2,4-triazol-3-yl]butane-2-sulfonamide?

The InChIKey is PBYTYBXEYGDRME-KBPBESRZSA-N. The full InChI is InChI=1S/C26H22F7N7O6S/c1-13(21-34-10-15(27)11-35-21)14(2)47(43,44)39-23-38-37-22(40(23)20-17(41)7-5-8-18(20)45-3)16-6-4-9-19(36-16)46-12-24(42,25(28,29)30)26(31,32)33/h5,7-11,13-14,41-42H,12H2,1-3H3,(H,38,39)/t13-,14-/m0/s1.

What are the key properties of (2S,3R)-3-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-3,4-didehydropyridin-2-yl]-1,2,4-triazol-3-yl]butane-2-sulfonamide?

(2S,3R)-3-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-3,4-didehydropyridin-2-yl]-1,2,4-triazol-3-yl]butane-2-sulfonamide has a molecular weight of 693.56 g/mol, XLogP of 3.74, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-3,4-didehydropyridin-2-yl]-1,2,4-triazol-3-yl]butane-2-sulfonamide is sourced from PubChem (CID 126552811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).