N-[(2S,3R,5S)-2-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C31H31F8N3O9S — CID 169015075

About N-[(2S,3R,5S)-2-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2S,3R,5S)-2-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 169015075) has the molecular formula C31H31F8N3O9S and a molecular weight of 773.65 g/mol. Its IUPAC name is N-[(2S,3R,5S)-2-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R,5S)-2-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 169015075
• Molecular Formula: C31H31F8N3O9S
• Molecular Weight: 773.65 g/mol
• Exact Mass: 773.17
• IUPAC Name: N-[(2S,3R,5S)-2-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: CC(=O)N[C@@H]1C(O)[C@H](O)C(CO)O[C@H]1Oc1ccc(C[C@@H](c2ccc(C(O)(F)F)c(OC3CC3)c2)c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)cn1
• InChI: InChI=1S/C31H31F8N3O9S/c1-13(44)42-23-25(46)24(45)20(12-43)50-26(23)51-22-7-2-14(10-40-22)8-17(15-3-6-18(29(32,33)48)19(9-15)49-16-4-5-16)21-11-41-27(52-21)28(47,30(34,35)36)31(37,38)39/h2-3,6-7,9-11,16-17,20,23-26,43,45-48H,4-5,8,12H2,1H3,(H,42,44)/t17-,20?,23+,24+,25?,26-/m0/s1
• InChIKey: PYZOVQUSKQPKSY-IJCVFKMESA-N
• XLogP: 3.13
• TPSA: 183.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.65
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,5S)-2-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The IUPAC name of N-[(2S,3R,5S)-2-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 169015075) is N-[(2S,3R,5S)-2-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

What is the SMILES notation for N-[(2S,3R,5S)-2-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The canonical SMILES for N-[(2S,3R,5S)-2-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@@H]1C(O)[C@H](O)C(CO)O[C@H]1Oc1ccc(C[C@@H](c2ccc(C(O)(F)F)c(OC3CC3)c2)c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)cn1.

What is the InChIKey of N-[(2S,3R,5S)-2-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The InChIKey is PYZOVQUSKQPKSY-IJCVFKMESA-N. The full InChI is InChI=1S/C31H31F8N3O9S/c1-13(44)42-23-25(46)24(45)20(12-43)50-26(23)51-22-7-2-14(10-40-22)8-17(15-3-6-18(29(32,33)48)19(9-15)49-16-4-5-16)21-11-41-27(52-21)28(47,30(34,35)36)31(37,38)39/h2-3,6-7,9-11,16-17,20,23-26,43,45-48H,4-5,8,12H2,1H3,(H,42,44)/t17-,20?,23+,24+,25?,26-/m0/s1.

What are the key properties of N-[(2S,3R,5S)-2-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

N-[(2S,3R,5S)-2-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 773.65 g/mol, XLogP of 3.13, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,5S)-2-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 169015075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).