N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(7-fluoro-1,3-benzodioxol-5-yl)-3-hydroxybutan-2-yl]acetamide

C29H38FN3O5 — CID 67270682

About N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(7-fluoro-1,3-benzodioxol-5-yl)-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(7-fluoro-1,3-benzodioxol-5-yl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 67270682) has the molecular formula C29H38FN3O5 and a molecular weight of 527.64 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(7-fluoro-1,3-benzodioxol-5-yl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(7-fluoro-1,3-benzodioxol-5-yl)-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 67270682
• Molecular Formula: C29H38FN3O5
• Molecular Weight: 527.64 g/mol
• Exact Mass: 527.28
• IUPAC Name: N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(7-fluoro-1,3-benzodioxol-5-yl)-3-hydroxybutan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1cc(F)c2c(c1)OCO2)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
• InChI: InChI=1S/C29H38FN3O5/c1-17(34)33-22(10-18-9-21(30)26-25(11-18)36-16-37-26)24(35)15-31-23-13-29(6-5-7-29)38-27-20(23)8-19(14-32-27)12-28(2,3)4/h8-9,11,14,22-24,31,35H,5-7,10,12-13,15-16H2,1-4H3,(H,33,34)/t22-,23-,24+/m0/s1
• InChIKey: KOCGIVLNFZYPEK-KMDXXIMOSA-N
• XLogP: 3.98
• TPSA: 101.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.64
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(7-fluoro-1,3-benzodioxol-5-yl)-3-hydroxybutan-2-yl]acetamide?

The IUPAC name of N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(7-fluoro-1,3-benzodioxol-5-yl)-3-hydroxybutan-2-yl]acetamide (CID 67270682) is N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(7-fluoro-1,3-benzodioxol-5-yl)-3-hydroxybutan-2-yl]acetamide.

What is the SMILES notation for N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(7-fluoro-1,3-benzodioxol-5-yl)-3-hydroxybutan-2-yl]acetamide?

The canonical SMILES for N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(7-fluoro-1,3-benzodioxol-5-yl)-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)c2c(c1)OCO2)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21.

What is the InChIKey of N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(7-fluoro-1,3-benzodioxol-5-yl)-3-hydroxybutan-2-yl]acetamide?

The InChIKey is KOCGIVLNFZYPEK-KMDXXIMOSA-N. The full InChI is InChI=1S/C29H38FN3O5/c1-17(34)33-22(10-18-9-21(30)26-25(11-18)36-16-37-26)24(35)15-31-23-13-29(6-5-7-29)38-27-20(23)8-19(14-32-27)12-28(2,3)4/h8-9,11,14,22-24,31,35H,5-7,10,12-13,15-16H2,1-4H3,(H,33,34)/t22-,23-,24+/m0/s1.

What are the key properties of N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(7-fluoro-1,3-benzodioxol-5-yl)-3-hydroxybutan-2-yl]acetamide?

N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(7-fluoro-1,3-benzodioxol-5-yl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 527.64 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(7-fluoro-1,3-benzodioxol-5-yl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 67270682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).