4-(2-propan-2-ylphenyl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

C29H29F3N6 — CID 176758439

About 4-(2-propan-2-ylphenyl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

4-(2-propan-2-ylphenyl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 176758439) has the molecular formula C29H29F3N6 and a molecular weight of 518.59 g/mol. Its IUPAC name is 4-(2-propan-2-ylphenyl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

• Compound Name: 4-(2-propan-2-ylphenyl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
• PubChem CID: 176758439
• Molecular Formula: C29H29F3N6
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.24
• IUPAC Name: 4-(2-propan-2-ylphenyl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
• SMILES: CC(C)c1ccccc1-c1nc(NCc2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)nn2cccc12
• InChI: InChI=1S/C29H29F3N6/c1-18(2)22-8-5-6-9-23(22)26-24-10-7-15-38(24)36-28(35-26)33-16-20-11-13-21(14-12-20)27-34-25(29(30,31)32)17-37(27)19(3)4/h5-15,17-19H,16H2,1-4H3,(H,33,36)
• InChIKey: BCVUXZNPHMPCCF-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 60.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(2-propan-2-ylphenyl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The IUPAC name of 4-(2-propan-2-ylphenyl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 176758439) is 4-(2-propan-2-ylphenyl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

What is the SMILES notation for 4-(2-propan-2-ylphenyl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The canonical SMILES for 4-(2-propan-2-ylphenyl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is CC(C)c1ccccc1-c1nc(NCc2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)nn2cccc12.

What is the InChIKey of 4-(2-propan-2-ylphenyl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The InChIKey is BCVUXZNPHMPCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6/c1-18(2)22-8-5-6-9-23(22)26-24-10-7-15-38(24)36-28(35-26)33-16-20-11-13-21(14-12-20)27-34-25(29(30,31)32)17-37(27)19(3)4/h5-15,17-19H,16H2,1-4H3,(H,33,36).

What are the key properties of 4-(2-propan-2-ylphenyl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

4-(2-propan-2-ylphenyl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 518.59 g/mol, XLogP of 7.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-propan-2-ylphenyl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 176758439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).