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

C22H16F3N7 — CID 58032578

IUPAC4-[(7R)-6-isocyano-5-methyl-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile
SMILES[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NC)nn2[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C22H16F3N7/c1-13-18(27-2)19(15-9-7-14(12-26)8-10-15)32-21(29-20(28-3)30-32)31(13)17-6-4-5-16(11-17)22(23,24)25/h4-11,19H,1,3H3,(H,28,30)/t19-/m1/s1
InChIKeyNMRNIQAALXFEJG-LJQANCHMSA-N
MW435.41 g/mol
LogP5.10
Rot. Bonds3

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

4-[(7R)-6-isocyano-5-methyl-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile (PubChem CID 58032578) has the molecular formula C22H16F3N7 and a molecular weight of 435.41 g/mol. Its IUPAC name is 4-[(7R)-6-isocyano-5-methyl-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name4-[(7R)-6-isocyano-5-methyl-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile
PubChem CID58032578
Molecular FormulaC22H16F3N7
Molecular Weight435.41 g/mol
Exact Mass435.14
IUPAC Name4-[(7R)-6-isocyano-5-methyl-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile
SMILES[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NC)nn2[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C22H16F3N7/c1-13-18(27-2)19(15-9-7-14(12-26)8-10-15)32-21(29-20(28-3)30-32)31(13)17-6-4-5-16(11-17)22(23,24)25/h4-11,19H,1,3H3,(H,28,30)/t19-/m1/s1
InChIKeyNMRNIQAALXFEJG-LJQANCHMSA-N
XLogP5.10
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.41
LogP ≤ 55.10
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 4-[(7R)-6-isocyano-5-methyl-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 4-[(7R)-6-isocyano-5-methyl-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile (CID 58032578) is 4-[(7R)-6-isocyano-5-methyl-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 4-[(7R)-6-isocyano-5-methyl-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 4-[(7R)-6-isocyano-5-methyl-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile is [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NC)nn2[C@@H]1c1ccc(C#N)cc1.
What is the InChIKey of 4-[(7R)-6-isocyano-5-methyl-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile?
The InChIKey is NMRNIQAALXFEJG-LJQANCHMSA-N. The full InChI is InChI=1S/C22H16F3N7/c1-13-18(27-2)19(15-9-7-14(12-26)8-10-15)32-21(29-20(28-3)30-32)31(13)17-6-4-5-16(11-17)22(23,24)25/h4-11,19H,1,3H3,(H,28,30)/t19-/m1/s1.
What are the key properties of 4-[(7R)-6-isocyano-5-methyl-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile?
4-[(7R)-6-isocyano-5-methyl-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile has a molecular weight of 435.41 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7R)-6-isocyano-5-methyl-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 58032578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).