ethyl (2S,3S,4R)-8-[[2-fluoro-5-[6-[2-(2-hydroxy-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-3-pyridinyl]-4-methylphenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate

C35H38FN5O4 — CID 122524853

About ethyl (2S,3S,4R)-8-[[2-fluoro-5-[6-[2-(2-hydroxy-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-3-pyridinyl]-4-methylphenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate

ethyl (2S,3S,4R)-8-[[2-fluoro-5-[6-[2-(2-hydroxy-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-3-pyridinyl]-4-methylphenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate (PubChem CID 122524853) has the molecular formula C35H38FN5O4 and a molecular weight of 611.72 g/mol. Its IUPAC name is ethyl (2S,3S,4R)-8-[[2-fluoro-5-[6-[2-(2-hydroxy-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-3-pyridinyl]-4-methylphenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,3S,4R)-8-[[2-fluoro-5-[6-[2-(2-hydroxy-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-3-pyridinyl]-4-methylphenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
• PubChem CID: 122524853
• Molecular Formula: C35H38FN5O4
• Molecular Weight: 611.72 g/mol
• Exact Mass: 611.29
• IUPAC Name: ethyl (2S,3S,4R)-8-[[2-fluoro-5-[6-[2-(2-hydroxy-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-3-pyridinyl]-4-methylphenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
• SMILES: CCOC(=O)[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5ccc(N6Cc7cn(CC(C)(C)O)nc7C6)nc5C)c(C)cc4F)ncc3[C@@H]21
• InChI: InChI=1S/C35H38FN5O4/c1-6-44-34(42)33-26-10-21-12-31(37-13-27(21)32(26)33)45-17-22-11-25(19(2)9-28(22)36)24-7-8-30(38-20(24)3)40-14-23-15-41(18-35(4,5)43)39-29(23)16-40/h7-9,11-13,15,26,32-33,43H,6,10,14,16-18H2,1-5H3/t26-,32-,33+/m1/s1
• InChIKey: LEHKQIACIQUMGQ-DJBQJLJGSA-N
• XLogP: 5.41
• TPSA: 102.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.72
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4R)-8-[[2-fluoro-5-[6-[2-(2-hydroxy-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-3-pyridinyl]-4-methylphenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate?

The IUPAC name of ethyl (2S,3S,4R)-8-[[2-fluoro-5-[6-[2-(2-hydroxy-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-3-pyridinyl]-4-methylphenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate (CID 122524853) is ethyl (2S,3S,4R)-8-[[2-fluoro-5-[6-[2-(2-hydroxy-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-3-pyridinyl]-4-methylphenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate.

What is the SMILES notation for ethyl (2S,3S,4R)-8-[[2-fluoro-5-[6-[2-(2-hydroxy-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-3-pyridinyl]-4-methylphenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate?

The canonical SMILES for ethyl (2S,3S,4R)-8-[[2-fluoro-5-[6-[2-(2-hydroxy-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-3-pyridinyl]-4-methylphenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate is CCOC(=O)[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5ccc(N6Cc7cn(CC(C)(C)O)nc7C6)nc5C)c(C)cc4F)ncc3[C@@H]21.

What is the InChIKey of ethyl (2S,3S,4R)-8-[[2-fluoro-5-[6-[2-(2-hydroxy-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-3-pyridinyl]-4-methylphenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate?

The InChIKey is LEHKQIACIQUMGQ-DJBQJLJGSA-N. The full InChI is InChI=1S/C35H38FN5O4/c1-6-44-34(42)33-26-10-21-12-31(37-13-27(21)32(26)33)45-17-22-11-25(19(2)9-28(22)36)24-7-8-30(38-20(24)3)40-14-23-15-41(18-35(4,5)43)39-29(23)16-40/h7-9,11-13,15,26,32-33,43H,6,10,14,16-18H2,1-5H3/t26-,32-,33+/m1/s1.

What are the key properties of ethyl (2S,3S,4R)-8-[[2-fluoro-5-[6-[2-(2-hydroxy-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-3-pyridinyl]-4-methylphenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate?

ethyl (2S,3S,4R)-8-[[2-fluoro-5-[6-[2-(2-hydroxy-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-3-pyridinyl]-4-methylphenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate has a molecular weight of 611.72 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,3S,4R)-8-[[2-fluoro-5-[6-[2-(2-hydroxy-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-3-pyridinyl]-4-methylphenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate is sourced from PubChem (CID 122524853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).