2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[[2-(trifluoromethyl)phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile

C25H29F3N8O — CID 163206599

About 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[[2-(trifluoromethyl)phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[[2-(trifluoromethyl)phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 163206599) has the molecular formula C25H29F3N8O and a molecular weight of 514.56 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[[2-(trifluoromethyl)phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[[2-(trifluoromethyl)phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 163206599
• Molecular Formula: C25H29F3N8O
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.24
• IUPAC Name: 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[[2-(trifluoromethyl)phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: CN1CCC[C@H]1COc1nc(N2CCN[C@@H](CC#N)C2)c2ncc(Cc3ccccc3C(F)(F)F)n2n1
• InChI: InChI=1S/C25H29F3N8O/c1-34-11-4-6-19(34)16-37-24-32-23(35-12-10-30-18(15-35)8-9-29)22-31-14-20(36(22)33-24)13-17-5-2-3-7-21(17)25(26,27)28/h2-3,5,7,14,18-19,30H,4,6,8,10-13,15-16H2,1H3/t18-,19-/m0/s1
• InChIKey: HODNTPWSGZGGHK-OALUTQOASA-N
• XLogP: 2.90
• TPSA: 94.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[[2-(trifluoromethyl)phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[[2-(trifluoromethyl)phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile (CID 163206599) is 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[[2-(trifluoromethyl)phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[[2-(trifluoromethyl)phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[[2-(trifluoromethyl)phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile is CN1CCC[C@H]1COc1nc(N2CCN[C@@H](CC#N)C2)c2ncc(Cc3ccccc3C(F)(F)F)n2n1.

What is the InChIKey of 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[[2-(trifluoromethyl)phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile?

The InChIKey is HODNTPWSGZGGHK-OALUTQOASA-N. The full InChI is InChI=1S/C25H29F3N8O/c1-34-11-4-6-19(34)16-37-24-32-23(35-12-10-30-18(15-35)8-9-29)22-31-14-20(36(22)33-24)13-17-5-2-3-7-21(17)25(26,27)28/h2-3,5,7,14,18-19,30H,4,6,8,10-13,15-16H2,1H3/t18-,19-/m0/s1.

What are the key properties of 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[[2-(trifluoromethyl)phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[[2-(trifluoromethyl)phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 514.56 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[[2-(trifluoromethyl)phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 163206599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).