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

C25H22F3N7 — CID 58032579

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

4-[(7R)-6-isocyano-5-methyl-2-(2-methylpropylamino)-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile (PubChem CID 58032579) has the molecular formula C25H22F3N7 and a molecular weight of 477.49 g/mol. Its IUPAC name is 4-[(7R)-6-isocyano-5-methyl-2-(2-methylpropylamino)-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(7R)-6-isocyano-5-methyl-2-(2-methylpropylamino)-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile
• PubChem CID: 58032579
• Molecular Formula: C25H22F3N7
• Molecular Weight: 477.49 g/mol
• Exact Mass: 477.19
• IUPAC Name: 4-[(7R)-6-isocyano-5-methyl-2-(2-methylpropylamino)-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(C)C)nn2[C@@H]1c1ccc(C#N)cc1
• InChI: InChI=1S/C25H22F3N7/c1-15(2)14-31-23-32-24-34(20-7-5-6-19(12-20)25(26,27)28)16(3)21(30-4)22(35(24)33-23)18-10-8-17(13-29)9-11-18/h5-12,15,22H,14H2,1-3H3,(H,31,33)/t22-/m1/s1
• InChIKey: AXJRQXNTUTWWQP-JOCHJYFZSA-N
• XLogP: 6.13
• TPSA: 74.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.49
LogP ≤ 5	6.13
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)-6-isocyano-5-methyl-2-(2-methylpropylamino)-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-(2-methylpropylamino)-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile (CID 58032579) is 4-[(7R)-6-isocyano-5-methyl-2-(2-methylpropylamino)-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-(2-methylpropylamino)-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-(2-methylpropylamino)-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(C)C)nn2[C@@H]1c1ccc(C#N)cc1.

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

The InChIKey is AXJRQXNTUTWWQP-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H22F3N7/c1-15(2)14-31-23-32-24-34(20-7-5-6-19(12-20)25(26,27)28)16(3)21(30-4)22(35(24)33-23)18-10-8-17(13-29)9-11-18/h5-12,15,22H,14H2,1-3H3,(H,31,33)/t22-/m1/s1.

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

4-[(7R)-6-isocyano-5-methyl-2-(2-methylpropylamino)-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile has a molecular weight of 477.49 g/mol, XLogP of 6.13, 5 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-(2-methylpropylamino)-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 58032579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).