(1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate

C28H35F2N6O8P — CID 170235082

About (1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate

(1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 170235082) has the molecular formula C28H35F2N6O8P and a molecular weight of 652.59 g/mol. Its IUPAC name is (1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: (1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 170235082
• Molecular Formula: C28H35F2N6O8P
• Molecular Weight: 652.59 g/mol
• Exact Mass: 652.22
• IUPAC Name: (1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCN1CCC(OC(=O)[C@H](C)NP(=O)(Oc2ccccc2)OC2[C@@]3(C)O[C@@H](c4ccc5c(N)ncnn45)[C@H](O)[C@@]23O)C(F)(F)C1
• InChI: InChI=1S/C28H35F2N6O8P/c1-4-35-13-12-20(27(29,30)14-35)41-24(38)16(2)34-45(40,43-17-8-6-5-7-9-17)44-25-26(3)28(25,39)22(37)21(42-26)18-10-11-19-23(31)32-15-33-36(18)19/h5-11,15-16,20-22,25,37,39H,4,12-14H2,1-3H3,(H,34,40)(H2,31,32,33)/t16-,20?,21-,22-,25?,26+,28+,45?/m0/s1
• InChIKey: IMLSWHAMPIWCKT-BSGRLAIASA-N
• XLogP: 2.07
• TPSA: 183.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.59
LogP ≤ 5	2.07
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 (1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of (1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate (CID 170235082) is (1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for (1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for (1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate is CCN1CCC(OC(=O)[C@H](C)NP(=O)(Oc2ccccc2)OC2[C@@]3(C)O[C@@H](c4ccc5c(N)ncnn45)[C@H](O)[C@@]23O)C(F)(F)C1.

What is the InChIKey of (1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is IMLSWHAMPIWCKT-BSGRLAIASA-N. The full InChI is InChI=1S/C28H35F2N6O8P/c1-4-35-13-12-20(27(29,30)14-35)41-24(38)16(2)34-45(40,43-17-8-6-5-7-9-17)44-25-26(3)28(25,39)22(37)21(42-26)18-10-11-19-23(31)32-15-33-36(18)19/h5-11,15-16,20-22,25,37,39H,4,12-14H2,1-3H3,(H,34,40)(H2,31,32,33)/t16-,20?,21-,22-,25?,26+,28+,45?/m0/s1.

What are the key properties of (1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

(1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 652.59 g/mol, XLogP of 2.07, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 170235082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).