[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]-2-oxoethyl] acetate

C25H18F3N7O3 — CID 58032560

IUPAC[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]-2-oxoethyl] acetate
SMILES[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NC(=O)COC(C)=O)nn2[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C25H18F3N7O3/c1-14-21(30-3)22(17-9-7-16(12-29)8-10-17)35-24(32-23(33-35)31-20(37)13-38-15(2)36)34(14)19-6-4-5-18(11-19)25(26,27)28/h4-11,22H,13H2,1-2H3,(H,31,33,37)/t22-/m1/s1
InChIKeySMCFIWIMHIKAJK-JOCHJYFZSA-N
MW521.46 g/mol
LogP4.56
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]-2-oxoethyl] acetate

[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]-2-oxoethyl] acetate (PubChem CID 58032560) has the molecular formula C25H18F3N7O3 and a molecular weight of 521.46 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]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[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]-2-oxoethyl] acetate
PubChem CID58032560
Molecular FormulaC25H18F3N7O3
Molecular Weight521.46 g/mol
Exact Mass521.14
IUPAC Name[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]-2-oxoethyl] acetate
SMILES[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NC(=O)COC(C)=O)nn2[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C25H18F3N7O3/c1-14-21(30-3)22(17-9-7-16(12-29)8-10-17)35-24(32-23(33-35)31-20(37)13-38-15(2)36)34(14)19-6-4-5-18(11-19)25(26,27)28/h4-11,22H,13H2,1-2H3,(H,31,33,37)/t22-/m1/s1
InChIKeySMCFIWIMHIKAJK-JOCHJYFZSA-N
XLogP4.56
TPSA117.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.46
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]-2-oxoethyl] acetate?
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]-2-oxoethyl] acetate (CID 58032560) 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]-2-oxoethyl] acetate.
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]-2-oxoethyl] acetate?
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]-2-oxoethyl] acetate is [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NC(=O)COC(C)=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]-2-oxoethyl] acetate?
The InChIKey is SMCFIWIMHIKAJK-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H18F3N7O3/c1-14-21(30-3)22(17-9-7-16(12-29)8-10-17)35-24(32-23(33-35)31-20(37)13-38-15(2)36)34(14)19-6-4-5-18(11-19)25(26,27)28/h4-11,22H,13H2,1-2H3,(H,31,33,37)/t22-/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]-2-oxoethyl] acetate?
[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]-2-oxoethyl] acetate has a molecular weight of 521.46 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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]-2-oxoethyl] acetate is sourced from PubChem (CID 58032560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).