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

C58H68F6N12O16P2 — CID 160619629

IUPAC[4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILES[C-]#[N+][C@]1(CO[P@@](=O)(N[C@@H](C)C(=O)OCC2CCC(C(F)(F)F)CC2)Oc2ccccc2)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.[C-]#[N+][C@]1(CO[P@](=O)(N[C@@H](C)C(=O)OCC2CCC(C(F)(F)F)CC2)Oc2ccccc2)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/2C29H34F3N6O8P/c2*1-17(27(41)43-14-18-8-10-19(11-9-18)29(30,31)32)37-47(42,46-20-6-4-3-5-7-20)44-15-28(34-2)25(40)23(39)24(45-28)21-12-13-22-26(33)35-16-36-38(21)22/h2*3-7,12-13,16-19,23-25,39-40H,8-11,14-15H2,1H3,(H,37,42)(H2,33,35,36)/t17-,18?,19?,23-,24-,25-,28+,47+;17-,18?,19?,23-,24-,25-,28+,47-/m00/s1
InChIKeyRGNPMMQYKDXNHW-ASGVIMERSA-N
MW1365.19 g/mol
LogP7.63
Rot. Bonds22

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

[4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 160619629) has the molecular formula C58H68F6N12O16P2 and a molecular weight of 1365.19 g/mol. Its IUPAC name is [4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name[4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID160619629
Molecular FormulaC58H68F6N12O16P2
Molecular Weight1365.19 g/mol
Exact Mass1364.43
IUPAC Name[4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILES[C-]#[N+][C@]1(CO[P@@](=O)(N[C@@H](C)C(=O)OCC2CCC(C(F)(F)F)CC2)Oc2ccccc2)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.[C-]#[N+][C@]1(CO[P@](=O)(N[C@@H](C)C(=O)OCC2CCC(C(F)(F)F)CC2)Oc2ccccc2)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/2C29H34F3N6O8P/c2*1-17(27(41)43-14-18-8-10-19(11-9-18)29(30,31)32)37-47(42,46-20-6-4-3-5-7-20)44-15-28(34-2)25(40)23(39)24(45-28)21-12-13-22-26(33)35-16-36-38(21)22/h2*3-7,12-13,16-19,23-25,39-40H,8-11,14-15H2,1H3,(H,37,42)(H2,33,35,36)/t17-,18?,19?,23-,24-,25-,28+,47+;17-,18?,19?,23-,24-,25-,28+,47-/m00/s1
InChIKeyRGNPMMQYKDXNHW-ASGVIMERSA-N
XLogP7.63
TPSA368.24 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001365.19
LogP ≤ 57.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze [4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

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propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 44468358
Unii-WD5dug7X38
CID 58059494
2-ethylbutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 58059506
methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 58059537
ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 58059541
[(2R)-butan-2-yl] (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 76314403
2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 76321690
benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 76325302
pentan-3-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of [4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 160619629) is [4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for [4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for [4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is [C-]#[N+][C@]1(CO[P@@](=O)(N[C@@H](C)C(=O)OCC2CCC(C(F)(F)F)CC2)Oc2ccccc2)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.[C-]#[N+][C@]1(CO[P@](=O)(N[C@@H](C)C(=O)OCC2CCC(C(F)(F)F)CC2)Oc2ccccc2)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.
What is the InChIKey of [4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is RGNPMMQYKDXNHW-ASGVIMERSA-N. The full InChI is InChI=1S/2C29H34F3N6O8P/c2*1-17(27(41)43-14-18-8-10-19(11-9-18)29(30,31)32)37-47(42,46-20-6-4-3-5-7-20)44-15-28(34-2)25(40)23(39)24(45-28)21-12-13-22-26(33)35-16-36-38(21)22/h2*3-7,12-13,16-19,23-25,39-40H,8-11,14-15H2,1H3,(H,37,42)(H2,33,35,36)/t17-,18?,19?,23-,24-,25-,28+,47+;17-,18?,19?,23-,24-,25-,28+,47-/m00/s1.
What are the key properties of [4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
[4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 1365.19 g/mol, XLogP of 7.63, 22 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 160619629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).