N-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide

C28H26F3N7O4 — CID 46841343

IUPACN-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide
SMILESCOCCOCCOCC(=O)Nc1nc2n(n1)[C@H](c1ccc(C#N)cc1)C(C#N)=C(C)N2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H26F3N7O4/c1-18-23(16-33)25(20-8-6-19(15-32)7-9-20)38-27(37(18)22-5-3-4-21(14-22)28(29,30)31)35-26(36-38)34-24(39)17-42-13-12-41-11-10-40-2/h3-9,14,25H,10-13,17H2,1-2H3,(H,34,36,39)/t25-/m1/s1
InChIKeyXRGZRGKUNJFPLF-RUZDIDTESA-N
MW581.56 g/mol
LogP4.33
Rot. Bonds11

About N-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide

N-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide (PubChem CID 46841343) has the molecular formula C28H26F3N7O4 and a molecular weight of 581.56 g/mol. Its IUPAC name is N-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide.

Molecular Properties

Compound NameN-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide
PubChem CID46841343
Molecular FormulaC28H26F3N7O4
Molecular Weight581.56 g/mol
Exact Mass581.20
IUPAC NameN-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide
SMILESCOCCOCCOCC(=O)Nc1nc2n(n1)[C@H](c1ccc(C#N)cc1)C(C#N)=C(C)N2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H26F3N7O4/c1-18-23(16-33)25(20-8-6-19(15-32)7-9-20)38-27(37(18)22-5-3-4-21(14-22)28(29,30)31)35-26(36-38)34-24(39)17-42-13-12-41-11-10-40-2/h3-9,14,25H,10-13,17H2,1-2H3,(H,34,36,39)/t25-/m1/s1
InChIKeyXRGZRGKUNJFPLF-RUZDIDTESA-N
XLogP4.33
TPSA138.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.56
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide?
The IUPAC name of N-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide (CID 46841343) is N-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide.
What is the SMILES notation for N-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide?
The canonical SMILES for N-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide is COCCOCCOCC(=O)Nc1nc2n(n1)[C@H](c1ccc(C#N)cc1)C(C#N)=C(C)N2c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide?
The InChIKey is XRGZRGKUNJFPLF-RUZDIDTESA-N. The full InChI is InChI=1S/C28H26F3N7O4/c1-18-23(16-33)25(20-8-6-19(15-32)7-9-20)38-27(37(18)22-5-3-4-21(14-22)28(29,30)31)35-26(36-38)34-24(39)17-42-13-12-41-11-10-40-2/h3-9,14,25H,10-13,17H2,1-2H3,(H,34,36,39)/t25-/m1/s1.
What are the key properties of N-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide?
N-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide has a molecular weight of 581.56 g/mol, XLogP of 4.33, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide is sourced from PubChem (CID 46841343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).