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

C23H18F3N7 — CID 58032614

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

4-[(7R)-2-(ethylamino)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile (PubChem CID 58032614) has the molecular formula C23H18F3N7 and a molecular weight of 449.44 g/mol. Its IUPAC name is 4-[(7R)-2-(ethylamino)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(7R)-2-(ethylamino)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile
• PubChem CID: 58032614
• Molecular Formula: C23H18F3N7
• Molecular Weight: 449.44 g/mol
• Exact Mass: 449.16
• IUPAC Name: 4-[(7R)-2-(ethylamino)-6-isocyano-5-methyl-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(NCC)nn2[C@@H]1c1ccc(C#N)cc1
• InChI: InChI=1S/C23H18F3N7/c1-4-29-21-30-22-32(18-7-5-6-17(12-18)23(24,25)26)14(2)19(28-3)20(33(22)31-21)16-10-8-15(13-27)9-11-16/h5-12,20H,4H2,1-2H3,(H,29,31)/t20-/m1/s1
• InChIKey: HIGUJOZBICVWMW-HXUWFJFHSA-N
• XLogP: 5.49
• TPSA: 74.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.44
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(7R)-2-(ethylamino)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile?

The IUPAC name of 4-[(7R)-2-(ethylamino)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile (CID 58032614) is 4-[(7R)-2-(ethylamino)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile.

What is the SMILES notation for 4-[(7R)-2-(ethylamino)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile?

The canonical SMILES for 4-[(7R)-2-(ethylamino)-6-isocyano-5-methyl-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(NCC)nn2[C@@H]1c1ccc(C#N)cc1.

What is the InChIKey of 4-[(7R)-2-(ethylamino)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile?

The InChIKey is HIGUJOZBICVWMW-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H18F3N7/c1-4-29-21-30-22-32(18-7-5-6-17(12-18)23(24,25)26)14(2)19(28-3)20(33(22)31-21)16-10-8-15(13-27)9-11-16/h5-12,20H,4H2,1-2H3,(H,29,31)/t20-/m1/s1.

What are the key properties of 4-[(7R)-2-(ethylamino)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile?

4-[(7R)-2-(ethylamino)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile has a molecular weight of 449.44 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7R)-2-(ethylamino)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 58032614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).