N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2R,4R)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,3'-oxolane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide

C28H37F2N3O4 — CID 68697440

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2R,4R)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,3'-oxolane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2R,4R)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,3'-oxolane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 68697440) has the molecular formula C28H37F2N3O4 and a molecular weight of 517.62 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2R,4R)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,3'-oxolane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2R,4R)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,3'-oxolane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 68697440
• Molecular Formula: C28H37F2N3O4
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.28
• IUPAC Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2R,4R)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,3'-oxolane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@H]1C[C@]2(CCOC2)Oc2ncc(CC(C)(C)C)cc21
• InChI: InChI=1S/C28H37F2N3O4/c1-17(34)33-23(10-18-7-20(29)11-21(30)8-18)25(35)15-31-24-13-28(5-6-36-16-28)37-26-22(24)9-19(14-32-26)12-27(2,3)4/h7-9,11,14,23-25,31,35H,5-6,10,12-13,15-16H2,1-4H3,(H,33,34)/t23-,24+,25+,28-/m0/s1
• InChIKey: DMSRCGAVUVUKMW-FQJHJXCSSA-N
• XLogP: 3.63
• TPSA: 92.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2R,4R)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,3'-oxolane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?

The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2R,4R)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,3'-oxolane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide (CID 68697440) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2R,4R)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,3'-oxolane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide.

What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2R,4R)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,3'-oxolane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?

The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2R,4R)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,3'-oxolane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@H]1C[C@]2(CCOC2)Oc2ncc(CC(C)(C)C)cc21.

What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2R,4R)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,3'-oxolane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?

The InChIKey is DMSRCGAVUVUKMW-FQJHJXCSSA-N. The full InChI is InChI=1S/C28H37F2N3O4/c1-17(34)33-23(10-18-7-20(29)11-21(30)8-18)25(35)15-31-24-13-28(5-6-36-16-28)37-26-22(24)9-19(14-32-26)12-27(2,3)4/h7-9,11,14,23-25,31,35H,5-6,10,12-13,15-16H2,1-4H3,(H,33,34)/t23-,24+,25+,28-/m0/s1.

What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2R,4R)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,3'-oxolane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2R,4R)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,3'-oxolane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 517.62 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2R,4R)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,3'-oxolane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 68697440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).