lithium;3-[5-ethyl-6-methanidyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane;1-fluoro-3-(trifluoromethyl)benzene-2-ide

C26H32F4LiN5O-2 — CID 163223248

About lithium;3-[5-ethyl-6-methanidyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane;1-fluoro-3-(trifluoromethyl)benzene-2-ide

lithium;3-[5-ethyl-6-methanidyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane;1-fluoro-3-(trifluoromethyl)benzene-2-ide (PubChem CID 163223248) has the molecular formula C26H32F4LiN5O-2 and a molecular weight of 513.51 g/mol. Its IUPAC name is lithium;3-[5-ethyl-6-methanidyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane;1-fluoro-3-(trifluoromethyl)benzene-2-ide.

Molecular Properties

• Compound Name: lithium;3-[5-ethyl-6-methanidyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane;1-fluoro-3-(trifluoromethyl)benzene-2-ide
• PubChem CID: 163223248
• Molecular Formula: C26H32F4LiN5O-2
• Molecular Weight: 513.51 g/mol
• Exact Mass: 513.27
• IUPAC Name: lithium;3-[5-ethyl-6-methanidyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane;1-fluoro-3-(trifluoromethyl)benzene-2-ide
• SMILES: Fc1[c-]c(C(F)(F)F)ccc1.[CH2-]Cc1c([CH2-])nc(OC[C@@H]2CCCN2C)nc1N1CC2CCC(C1)N2.[Li+]
• InChI: InChI=1S/C19H29N5O.C7H3F4.Li/c1-4-17-13(2)20-19(25-12-16-6-5-9-23(16)3)22-18(17)24-10-14-7-8-15(11-24)21-14;8-6-3-1-2-5(4-6)7(9,10)11;/h14-16,21H,1-2,4-12H2,3H3;1-3H;/q-2;-1;+1/t14?,15?,16-;;/m0../s1
• InChIKey: GHYHKCQGQQDNMO-AHRNQMLBSA-N
• XLogP: 1.10
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.51
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;3-[5-ethyl-6-methanidyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane;1-fluoro-3-(trifluoromethyl)benzene-2-ide?

The IUPAC name of lithium;3-[5-ethyl-6-methanidyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane;1-fluoro-3-(trifluoromethyl)benzene-2-ide (CID 163223248) is lithium;3-[5-ethyl-6-methanidyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane;1-fluoro-3-(trifluoromethyl)benzene-2-ide.

What is the SMILES notation for lithium;3-[5-ethyl-6-methanidyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane;1-fluoro-3-(trifluoromethyl)benzene-2-ide?

The canonical SMILES for lithium;3-[5-ethyl-6-methanidyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane;1-fluoro-3-(trifluoromethyl)benzene-2-ide is Fc1[c-]c(C(F)(F)F)ccc1.[CH2-]Cc1c([CH2-])nc(OC[C@@H]2CCCN2C)nc1N1CC2CCC(C1)N2.[Li+].

What is the InChIKey of lithium;3-[5-ethyl-6-methanidyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane;1-fluoro-3-(trifluoromethyl)benzene-2-ide?

The InChIKey is GHYHKCQGQQDNMO-AHRNQMLBSA-N. The full InChI is InChI=1S/C19H29N5O.C7H3F4.Li/c1-4-17-13(2)20-19(25-12-16-6-5-9-23(16)3)22-18(17)24-10-14-7-8-15(11-24)21-14;8-6-3-1-2-5(4-6)7(9,10)11;/h14-16,21H,1-2,4-12H2,3H3;1-3H;/q-2;-1;+1/t14?,15?,16-;;/m0../s1.

What are the key properties of lithium;3-[5-ethyl-6-methanidyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane;1-fluoro-3-(trifluoromethyl)benzene-2-ide?

lithium;3-[5-ethyl-6-methanidyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane;1-fluoro-3-(trifluoromethyl)benzene-2-ide has a molecular weight of 513.51 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;3-[5-ethyl-6-methanidyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane;1-fluoro-3-(trifluoromethyl)benzene-2-ide is sourced from PubChem (CID 163223248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).