[4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate

C29H36F3N6O6P — CID 166740380

About [4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate

[4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 166740380) has the molecular formula C29H36F3N6O6P and a molecular weight of 652.61 g/mol. Its IUPAC name is [4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: [4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 166740380
• Molecular Formula: C29H36F3N6O6P
• Molecular Weight: 652.61 g/mol
• Exact Mass: 652.24
• IUPAC Name: [4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: CO[C@@](C#N)(CCc1ccc2c(N)ncnn12)COP(=O)(N[C@@H](C)C(=O)OCC1CCC(C(F)(F)F)CC1)Oc1ccccc1
• InChI: InChI=1S/C29H36F3N6O6P/c1-20(27(39)42-16-21-8-10-22(11-9-21)29(30,31)32)37-45(40,44-24-6-4-3-5-7-24)43-18-28(17-33,41-2)15-14-23-12-13-25-26(34)35-19-36-38(23)25/h3-7,12-13,19-22H,8-11,14-16,18H2,1-2H3,(H,37,40)(H2,34,35,36)/t20-,21?,22?,28+,45?/m0/s1
• InChIKey: TYFLSOANRCAGMF-QEVBJBITSA-N
• XLogP: 5.25
• TPSA: 163.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.61
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of [4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate (CID 166740380) is [4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for [4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for [4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate is CO[C@@](C#N)(CCc1ccc2c(N)ncnn12)COP(=O)(N[C@@H](C)C(=O)OCC1CCC(C(F)(F)F)CC1)Oc1ccccc1.

What is the InChIKey of [4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is TYFLSOANRCAGMF-QEVBJBITSA-N. The full InChI is InChI=1S/C29H36F3N6O6P/c1-20(27(39)42-16-21-8-10-22(11-9-21)29(30,31)32)37-45(40,44-24-6-4-3-5-7-24)43-18-28(17-33,41-2)15-14-23-12-13-25-26(34)35-19-36-38(23)25/h3-7,12-13,19-22H,8-11,14-16,18H2,1-2H3,(H,37,40)(H2,34,35,36)/t20-,21?,22?,28+,45?/m0/s1.

What are the key properties of [4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate?

[4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 652.61 g/mol, XLogP of 5.25, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166740380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).