lithium 5-fluoro-2-[4-[7-[[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzoate

C29H37FLiN5O6 — CID 166131361

About lithium 5-fluoro-2-[4-[7-[[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzoate

lithium 5-fluoro-2-[4-[7-[[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzoate (PubChem CID 166131361) has the molecular formula C29H37FLiN5O6 and a molecular weight of 577.58 g/mol. Its IUPAC name is lithium 5-fluoro-2-[4-[7-[[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzoate.

Molecular Properties

• Compound Name: lithium 5-fluoro-2-[4-[7-[[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzoate
• PubChem CID: 166131361
• Molecular Formula: C29H37FLiN5O6
• Molecular Weight: 577.58 g/mol
• Exact Mass: 577.29
• IUPAC Name: lithium 5-fluoro-2-[4-[7-[[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzoate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](CN2CCC3(CC2)CN(c2ncncc2Oc2ccc(F)cc2C(=O)[O-])C3)OC1.[Li+]
• InChI: InChI=1S/C29H38FN5O6.Li/c1-28(2,3)41-27(38)33-20-5-6-21(39-15-20)14-34-10-8-29(9-11-34)16-35(17-29)25-24(13-31-18-32-25)40-23-7-4-19(30)12-22(23)26(36)37;/h4,7,12-13,18,20-21H,5-6,8-11,14-17H2,1-3H3,(H,33,38)(H,36,37);/q;+1/p-1/t20-,21+;/m1./s1
• InChIKey: APBDGUPIVZDUSG-BHDTVMLSSA-M
• XLogP: -0.25
• TPSA: 129.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.58
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of lithium 5-fluoro-2-[4-[7-[[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzoate?

The IUPAC name of lithium 5-fluoro-2-[4-[7-[[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzoate (CID 166131361) is lithium 5-fluoro-2-[4-[7-[[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzoate.

What is the SMILES notation for lithium 5-fluoro-2-[4-[7-[[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzoate?

The canonical SMILES for lithium 5-fluoro-2-[4-[7-[[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzoate is CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](CN2CCC3(CC2)CN(c2ncncc2Oc2ccc(F)cc2C(=O)[O-])C3)OC1.[Li+].

What is the InChIKey of lithium 5-fluoro-2-[4-[7-[[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzoate?

The InChIKey is APBDGUPIVZDUSG-BHDTVMLSSA-M. The full InChI is InChI=1S/C29H38FN5O6.Li/c1-28(2,3)41-27(38)33-20-5-6-21(39-15-20)14-34-10-8-29(9-11-34)16-35(17-29)25-24(13-31-18-32-25)40-23-7-4-19(30)12-22(23)26(36)37;/h4,7,12-13,18,20-21H,5-6,8-11,14-17H2,1-3H3,(H,33,38)(H,36,37);/q;+1/p-1/t20-,21+;/m1./s1.

What are the key properties of lithium 5-fluoro-2-[4-[7-[[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzoate?

lithium 5-fluoro-2-[4-[7-[[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzoate has a molecular weight of 577.58 g/mol, XLogP of -0.25, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for lithium 5-fluoro-2-[4-[7-[[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzoate is sourced from PubChem (CID 166131361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).