[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-hydroxy-3,4-dimethyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[(3S)-3-[(3-cyano-5-fluorophenyl)methoxy]-4-[methyl(octadecyl)amino]-4-oxobutyl]phosphinic acid

C44H66FN6O7P — CID 170085020

About [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-hydroxy-3,4-dimethyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[(3S)-3-[(3-cyano-5-fluorophenyl)methoxy]-4-[methyl(octadecyl)amino]-4-oxobutyl]phosphinic acid

[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-hydroxy-3,4-dimethyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[(3S)-3-[(3-cyano-5-fluorophenyl)methoxy]-4-[methyl(octadecyl)amino]-4-oxobutyl]phosphinic acid (PubChem CID 170085020) has the molecular formula C44H66FN6O7P and a molecular weight of 841.02 g/mol. Its IUPAC name is [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-hydroxy-3,4-dimethyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[(3S)-3-[(3-cyano-5-fluorophenyl)methoxy]-4-[methyl(octadecyl)amino]-4-oxobutyl]phosphinic acid.

Molecular Properties

• Compound Name: [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-hydroxy-3,4-dimethyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[(3S)-3-[(3-cyano-5-fluorophenyl)methoxy]-4-[methyl(octadecyl)amino]-4-oxobutyl]phosphinic acid
• PubChem CID: 170085020
• Molecular Formula: C44H66FN6O7P
• Molecular Weight: 841.02 g/mol
• Exact Mass: 840.47
• IUPAC Name: [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-hydroxy-3,4-dimethyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[(3S)-3-[(3-cyano-5-fluorophenyl)methoxy]-4-[methyl(octadecyl)amino]-4-oxobutyl]phosphinic acid
• SMILES: CCCCCCCCCCCCCCCCCCN(C)C(=O)[C@H](CCP(=O)(O)OC1[C@H]2O[C@@](C)(c3ccc4c(N)ncnn34)[C@H](C)[C@@]12O)OCc1cc(F)cc(C#N)c1
• InChI: InChI=1S/C44H66FN6O7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-50(4)42(52)37(56-30-34-26-33(29-46)27-35(45)28-34)23-25-59(54,55)58-40-39-44(40,53)32(2)43(3,57-39)38-22-21-36-41(47)48-31-49-51(36)38/h21-22,26-28,31-32,37,39-40,53H,5-20,23-25,30H2,1-4H3,(H,54,55)(H2,47,48,49)/t32-,37-,39+,40?,43+,44-/m0/s1
• InChIKey: NLESBRDJFOSUFZ-KLNLAHKESA-N
• XLogP: 8.58
• TPSA: 185.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.02
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-hydroxy-3,4-dimethyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[(3S)-3-[(3-cyano-5-fluorophenyl)methoxy]-4-[methyl(octadecyl)amino]-4-oxobutyl]phosphinic acid?

The IUPAC name of [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-hydroxy-3,4-dimethyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[(3S)-3-[(3-cyano-5-fluorophenyl)methoxy]-4-[methyl(octadecyl)amino]-4-oxobutyl]phosphinic acid (CID 170085020) is [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-hydroxy-3,4-dimethyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[(3S)-3-[(3-cyano-5-fluorophenyl)methoxy]-4-[methyl(octadecyl)amino]-4-oxobutyl]phosphinic acid.

What is the SMILES notation for [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-hydroxy-3,4-dimethyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[(3S)-3-[(3-cyano-5-fluorophenyl)methoxy]-4-[methyl(octadecyl)amino]-4-oxobutyl]phosphinic acid?

The canonical SMILES for [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-hydroxy-3,4-dimethyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[(3S)-3-[(3-cyano-5-fluorophenyl)methoxy]-4-[methyl(octadecyl)amino]-4-oxobutyl]phosphinic acid is CCCCCCCCCCCCCCCCCCN(C)C(=O)[C@H](CCP(=O)(O)OC1[C@H]2O[C@@](C)(c3ccc4c(N)ncnn34)[C@H](C)[C@@]12O)OCc1cc(F)cc(C#N)c1.

What is the InChIKey of [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-hydroxy-3,4-dimethyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[(3S)-3-[(3-cyano-5-fluorophenyl)methoxy]-4-[methyl(octadecyl)amino]-4-oxobutyl]phosphinic acid?

The InChIKey is NLESBRDJFOSUFZ-KLNLAHKESA-N. The full InChI is InChI=1S/C44H66FN6O7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-50(4)42(52)37(56-30-34-26-33(29-46)27-35(45)28-34)23-25-59(54,55)58-40-39-44(40,53)32(2)43(3,57-39)38-22-21-36-41(47)48-31-49-51(36)38/h21-22,26-28,31-32,37,39-40,53H,5-20,23-25,30H2,1-4H3,(H,54,55)(H2,47,48,49)/t32-,37-,39+,40?,43+,44-/m0/s1.

What are the key properties of [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-hydroxy-3,4-dimethyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[(3S)-3-[(3-cyano-5-fluorophenyl)methoxy]-4-[methyl(octadecyl)amino]-4-oxobutyl]phosphinic acid?

[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-hydroxy-3,4-dimethyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[(3S)-3-[(3-cyano-5-fluorophenyl)methoxy]-4-[methyl(octadecyl)amino]-4-oxobutyl]phosphinic acid has a molecular weight of 841.02 g/mol, XLogP of 8.58, 27 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-hydroxy-3,4-dimethyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[(3S)-3-[(3-cyano-5-fluorophenyl)methoxy]-4-[methyl(octadecyl)amino]-4-oxobutyl]phosphinic acid is sourced from PubChem (CID 170085020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).