[4-(trifluoromethyl)cyclohexyl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C28H32F3N6O8P — CID 156835585

About [4-(trifluoromethyl)cyclohexyl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

[4-(trifluoromethyl)cyclohexyl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 156835585) has the molecular formula C28H32F3N6O8P and a molecular weight of 668.57 g/mol. Its IUPAC name is [4-(trifluoromethyl)cyclohexyl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: [4-(trifluoromethyl)cyclohexyl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 156835585
• Molecular Formula: C28H32F3N6O8P
• Molecular Weight: 668.57 g/mol
• Exact Mass: 668.20
• IUPAC Name: [4-(trifluoromethyl)cyclohexyl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C[C@H](N[P@@](=O)(OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OC1CCC(C(F)(F)F)CC1
• InChI: InChI=1S/C28H32F3N6O8P/c1-16(26(40)43-18-9-7-17(8-10-18)28(29,30)31)36-46(41,45-19-5-3-2-4-6-19)42-14-27(13-32)24(39)22(38)23(44-27)20-11-12-21-25(33)34-15-35-37(20)21/h2-6,11-12,15-18,22-24,38-39H,7-10,14H2,1H3,(H,36,41)(H2,33,34,35)/t16-,17?,18?,22-,23-,24-,27+,46+/m0/s1
• InChIKey: GMCCBPQILRTPEV-LPNQSQRXSA-N
• XLogP: 3.21
• TPSA: 203.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.57
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)cyclohexyl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of [4-(trifluoromethyl)cyclohexyl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 156835585) is [4-(trifluoromethyl)cyclohexyl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for [4-(trifluoromethyl)cyclohexyl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for [4-(trifluoromethyl)cyclohexyl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C[C@H](N[P@@](=O)(OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OC1CCC(C(F)(F)F)CC1.

What is the InChIKey of [4-(trifluoromethyl)cyclohexyl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is GMCCBPQILRTPEV-LPNQSQRXSA-N. The full InChI is InChI=1S/C28H32F3N6O8P/c1-16(26(40)43-18-9-7-17(8-10-18)28(29,30)31)36-46(41,45-19-5-3-2-4-6-19)42-14-27(13-32)24(39)22(38)23(44-27)20-11-12-21-25(33)34-15-35-37(20)21/h2-6,11-12,15-18,22-24,38-39H,7-10,14H2,1H3,(H,36,41)(H2,33,34,35)/t16-,17?,18?,22-,23-,24-,27+,46+/m0/s1.

What are the key properties of [4-(trifluoromethyl)cyclohexyl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

[4-(trifluoromethyl)cyclohexyl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 668.57 g/mol, XLogP of 3.21, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(trifluoromethyl)cyclohexyl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 156835585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).