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

C25H18F3N7O — CID 58032553

IUPACN-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide
SMILES[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NC(=O)C3CC3)nn2[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C25H18F3N7O/c1-14-20(30-2)21(16-8-6-15(13-29)7-9-16)35-24(32-23(33-35)31-22(36)17-10-11-17)34(14)19-5-3-4-18(12-19)25(26,27)28/h3-9,12,17,21H,10-11H2,1H3,(H,31,33,36)/t21-/m1/s1
InChIKeyJZUJNKBOEKVYBI-OAQYLSRUSA-N
MW489.46 g/mol
LogP5.41
Rot. Bonds4

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

N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide (PubChem CID 58032553) has the molecular formula C25H18F3N7O and a molecular weight of 489.46 g/mol. Its IUPAC name is N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide
PubChem CID58032553
Molecular FormulaC25H18F3N7O
Molecular Weight489.46 g/mol
Exact Mass489.15
IUPAC NameN-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide
SMILES[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NC(=O)C3CC3)nn2[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C25H18F3N7O/c1-14-20(30-2)21(16-8-6-15(13-29)7-9-16)35-24(32-23(33-35)31-22(36)17-10-11-17)34(14)19-5-3-4-18(12-19)25(26,27)28/h3-9,12,17,21H,10-11H2,1H3,(H,31,33,36)/t21-/m1/s1
InChIKeyJZUJNKBOEKVYBI-OAQYLSRUSA-N
XLogP5.41
TPSA91.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.46
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide (CID 58032553) is N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide is [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NC(=O)C3CC3)nn2[C@@H]1c1ccc(C#N)cc1.
What is the InChIKey of N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide?
The InChIKey is JZUJNKBOEKVYBI-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H18F3N7O/c1-14-20(30-2)21(16-8-6-15(13-29)7-9-16)35-24(32-23(33-35)31-22(36)17-10-11-17)34(14)19-5-3-4-18(12-19)25(26,27)28/h3-9,12,17,21H,10-11H2,1H3,(H,31,33,36)/t21-/m1/s1.
What are the key properties of N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide?
N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide has a molecular weight of 489.46 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R)-7-(4-cyanophenyl)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 58032553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).