sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(6-tert-butyl-5-fluoro-3-methoxy-2-pyridinyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate

C35H34F7N4NaO5 — CID 25216644

About sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(6-tert-butyl-5-fluoro-3-methoxy-2-pyridinyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate

sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(6-tert-butyl-5-fluoro-3-methoxy-2-pyridinyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate (PubChem CID 25216644) has the molecular formula C35H34F7N4NaO5 and a molecular weight of 746.66 g/mol. Its IUPAC name is sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(6-tert-butyl-5-fluoro-3-methoxy-2-pyridinyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate.

Molecular Properties

• Compound Name: sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(6-tert-butyl-5-fluoro-3-methoxy-2-pyridinyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate
• PubChem CID: 25216644
• Molecular Formula: C35H34F7N4NaO5
• Molecular Weight: 746.66 g/mol
• Exact Mass: 746.23
• IUPAC Name: sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(6-tert-butyl-5-fluoro-3-methoxy-2-pyridinyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate
• SMILES: COc1ccc(-c2nc(C(C)(C)C)c(F)cc2OC)c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)[O-])cn2)c1.[Na+]
• InChI: InChI=1S/C35H35F7N4O5.Na/c1-33(2,3)31-27(36)15-28(50-5)30(45-31)26-9-8-24(49-4)13-21(26)19-46(32-43-16-25(17-44-32)51-10-6-7-29(47)48)18-20-11-22(34(37,38)39)14-23(12-20)35(40,41)42;/h8-9,11-17H,6-7,10,18-19H2,1-5H3,(H,47,48);/q;+1/p-1
• InChIKey: CWZYHENGGNXSDL-UHFFFAOYSA-M
• XLogP: 4.15
• TPSA: 109.73 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.66
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(6-tert-butyl-5-fluoro-3-methoxy-2-pyridinyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate?

The IUPAC name of sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(6-tert-butyl-5-fluoro-3-methoxy-2-pyridinyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate (CID 25216644) is sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(6-tert-butyl-5-fluoro-3-methoxy-2-pyridinyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate.

What is the SMILES notation for sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(6-tert-butyl-5-fluoro-3-methoxy-2-pyridinyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate?

The canonical SMILES for sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(6-tert-butyl-5-fluoro-3-methoxy-2-pyridinyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate is COc1ccc(-c2nc(C(C)(C)C)c(F)cc2OC)c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)[O-])cn2)c1.[Na+].

What is the InChIKey of sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(6-tert-butyl-5-fluoro-3-methoxy-2-pyridinyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate?

The InChIKey is CWZYHENGGNXSDL-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H35F7N4O5.Na/c1-33(2,3)31-27(36)15-28(50-5)30(45-31)26-9-8-24(49-4)13-21(26)19-46(32-43-16-25(17-44-32)51-10-6-7-29(47)48)18-20-11-22(34(37,38)39)14-23(12-20)35(40,41)42;/h8-9,11-17H,6-7,10,18-19H2,1-5H3,(H,47,48);/q;+1/p-1.

What are the key properties of sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(6-tert-butyl-5-fluoro-3-methoxy-2-pyridinyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate?

sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(6-tert-butyl-5-fluoro-3-methoxy-2-pyridinyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate has a molecular weight of 746.66 g/mol, XLogP of 4.15, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(6-tert-butyl-5-fluoro-3-methoxy-2-pyridinyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate is sourced from PubChem (CID 25216644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).