sodium 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate

C35H35F3N5NaO6 — CID 23712691

IUPACsodium 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate
SMILESCOc1cc(CN(Cc2cc(C#N)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)[O-])cn2)c(-c2nc(C(C)C)ccc2OC)cc1OC.[Na+]
InChIInChI=1S/C35H36F3N5O6.Na/c1-21(2)28-8-9-29(46-3)33(42-28)27-15-31(48-5)30(47-4)14-24(27)20-43(19-23-11-22(16-39)12-25(13-23)35(36,37)38)34-40-17-26(18-41-34)49-10-6-7-32(44)45;/h8-9,11-15,17-18,21H,6-7,10,19-20H2,1-5H3,(H,44,45);/q;+1/p-1
InChIKeyBAGJAWNGFQRXMQ-UHFFFAOYSA-M
MW701.68 g/mol
LogP2.70
Rot. Bonds15

About sodium 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate

sodium 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate (PubChem CID 23712691) has the molecular formula C35H35F3N5NaO6 and a molecular weight of 701.68 g/mol. Its IUPAC name is sodium 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate.

Molecular Properties

Compound Namesodium 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate
PubChem CID23712691
Molecular FormulaC35H35F3N5NaO6
Molecular Weight701.68 g/mol
Exact Mass701.24
IUPAC Namesodium 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate
SMILESCOc1cc(CN(Cc2cc(C#N)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)[O-])cn2)c(-c2nc(C(C)C)ccc2OC)cc1OC.[Na+]
InChIInChI=1S/C35H36F3N5O6.Na/c1-21(2)28-8-9-29(46-3)33(42-28)27-15-31(48-5)30(47-4)14-24(27)20-43(19-23-11-22(16-39)12-25(13-23)35(36,37)38)34-40-17-26(18-41-34)49-10-6-7-32(44)45;/h8-9,11-15,17-18,21H,6-7,10,19-20H2,1-5H3,(H,44,45);/q;+1/p-1
InChIKeyBAGJAWNGFQRXMQ-UHFFFAOYSA-M
XLogP2.70
TPSA142.75 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.68
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze sodium 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate?
The IUPAC name of sodium 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate (CID 23712691) is sodium 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate.
What is the SMILES notation for sodium 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate?
The canonical SMILES for sodium 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate is COc1cc(CN(Cc2cc(C#N)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)[O-])cn2)c(-c2nc(C(C)C)ccc2OC)cc1OC.[Na+].
What is the InChIKey of sodium 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate?
The InChIKey is BAGJAWNGFQRXMQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H36F3N5O6.Na/c1-21(2)28-8-9-29(46-3)33(42-28)27-15-31(48-5)30(47-4)14-24(27)20-43(19-23-11-22(16-39)12-25(13-23)35(36,37)38)34-40-17-26(18-41-34)49-10-6-7-32(44)45;/h8-9,11-15,17-18,21H,6-7,10,19-20H2,1-5H3,(H,44,45);/q;+1/p-1.
What are the key properties of sodium 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate?
sodium 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate has a molecular weight of 701.68 g/mol, XLogP of 2.70, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate is sourced from PubChem (CID 23712691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).