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

C23H17F3N8O — CID 58032559

IUPAC2-[[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]acetamide
SMILES[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NCC(N)=O)nn2[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C23H17F3N8O/c1-13-19(29-2)20(15-8-6-14(11-27)7-9-15)34-22(31-21(32-34)30-12-18(28)35)33(13)17-5-3-4-16(10-17)23(24,25)26/h3-10,20H,12H2,1H3,(H2,28,35)(H,30,32)/t20-/m1/s1
InChIKeyGWCPEKNEIJTJSS-HXUWFJFHSA-N
MW478.44 g/mol
LogP3.96
Rot. Bonds5

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

2-[[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]acetamide (PubChem CID 58032559) has the molecular formula C23H17F3N8O and a molecular weight of 478.44 g/mol. Its IUPAC name is 2-[[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]acetamide.

Molecular Properties

Compound Name2-[[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]acetamide
PubChem CID58032559
Molecular FormulaC23H17F3N8O
Molecular Weight478.44 g/mol
Exact Mass478.15
IUPAC Name2-[[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]acetamide
SMILES[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NCC(N)=O)nn2[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C23H17F3N8O/c1-13-19(29-2)20(15-8-6-14(11-27)7-9-15)34-22(31-21(32-34)30-12-18(28)35)33(13)17-5-3-4-16(10-17)23(24,25)26/h3-10,20H,12H2,1H3,(H2,28,35)(H,30,32)/t20-/m1/s1
InChIKeyGWCPEKNEIJTJSS-HXUWFJFHSA-N
XLogP3.96
TPSA117.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.44
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]acetamide?
The IUPAC name of 2-[[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]acetamide (CID 58032559) is 2-[[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]acetamide.
What is the SMILES notation for 2-[[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]acetamide?
The canonical SMILES for 2-[[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]acetamide is [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NCC(N)=O)nn2[C@@H]1c1ccc(C#N)cc1.
What is the InChIKey of 2-[[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]acetamide?
The InChIKey is GWCPEKNEIJTJSS-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H17F3N8O/c1-13-19(29-2)20(15-8-6-14(11-27)7-9-15)34-22(31-21(32-34)30-12-18(28)35)33(13)17-5-3-4-16(10-17)23(24,25)26/h3-10,20H,12H2,1H3,(H2,28,35)(H,30,32)/t20-/m1/s1.
What are the key properties of 2-[[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]acetamide?
2-[[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]acetamide has a molecular weight of 478.44 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]acetamide is sourced from PubChem (CID 58032559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).