2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C31H32F2N8O2 — CID 163206559

About 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 163206559) has the molecular formula C31H32F2N8O2 and a molecular weight of 586.65 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 163206559
• Molecular Formula: C31H32F2N8O2
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.26
• IUPAC Name: 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(F)(F)CN3C)nn3c(Cc4cccc5ccccc45)cnc23)C[C@@H]1CC#N
• InChI: InChI=1S/C31H32F2N8O2/c1-3-27(42)40-14-13-39(18-23(40)11-12-34)29-28-35-17-24(15-22-9-6-8-21-7-4-5-10-26(21)22)41(28)37-30(36-29)43-19-25-16-31(32,33)20-38(25)2/h3-10,17,23,25H,1,11,13-16,18-20H2,2H3/t23-,25-/m0/s1
• InChIKey: YTNNUKWEPALIAW-ZCYQVOJMSA-N
• XLogP: 3.70
• TPSA: 102.89 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 163206559) is 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(F)(F)CN3C)nn3c(Cc4cccc5ccccc45)cnc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is YTNNUKWEPALIAW-ZCYQVOJMSA-N. The full InChI is InChI=1S/C31H32F2N8O2/c1-3-27(42)40-14-13-39(18-23(40)11-12-34)29-28-35-17-24(15-22-9-6-8-21-7-4-5-10-26(21)22)41(28)37-30(36-29)43-19-25-16-31(32,33)20-38(25)2/h3-10,17,23,25H,1,11,13-16,18-20H2,2H3/t23-,25-/m0/s1.

What are the key properties of 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 586.65 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 163206559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).