[4-(trifluoromethyl)cyclohexyl]methyl (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

C29H34F3N6O8P — CID 156835376

IUPAC[4-(trifluoromethyl)cyclohexyl]methyl (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
SMILESC[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)OCC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C29H34F3N6O8P/c1-17(27(41)43-13-18-7-9-19(10-8-18)29(30,31)32)37-47(42,46-20-5-3-2-4-6-20)44-15-28(14-33)25(40)23(39)24(45-28)21-11-12-22-26(34)35-16-36-38(21)22/h2-6,11-12,16-19,23-25,39-40H,7-10,13,15H2,1H3,(H,37,42)(H2,34,35,36)/t17-,18?,19?,23-,24-,25-,28+,47-/m0/s1
InChIKeyCUQDOWOOGDSNBY-PAWDIQOMSA-N
MW682.59 g/mol
LogP3.46
Rot. Bonds11

About [4-(trifluoromethyl)cyclohexyl]methyl (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]methyl (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 156835376) has the molecular formula C29H34F3N6O8P and a molecular weight of 682.59 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)-2-cyano-3,4-dihydroxyoxolan-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)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID156835376
Molecular FormulaC29H34F3N6O8P
Molecular Weight682.59 g/mol
Exact Mass682.21
IUPAC Name[4-(trifluoromethyl)cyclohexyl]methyl (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
SMILESC[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)OCC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C29H34F3N6O8P/c1-17(27(41)43-13-18-7-9-19(10-8-18)29(30,31)32)37-47(42,46-20-5-3-2-4-6-20)44-15-28(14-33)25(40)23(39)24(45-28)21-11-12-22-26(34)35-16-36-38(21)22/h2-6,11-12,16-19,23-25,39-40H,7-10,13,15H2,1H3,(H,37,42)(H2,34,35,36)/t17-,18?,19?,23-,24-,25-,28+,47-/m0/s1
InChIKeyCUQDOWOOGDSNBY-PAWDIQOMSA-N
XLogP3.46
TPSA203.55 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.59
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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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)-2-cyano-3,4-dihydroxyoxolan-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)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 156835376) is [4-(trifluoromethyl)cyclohexyl]methyl (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]methyl (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]methyl (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)OCC1CCC(C(F)(F)F)CC1.
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)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is CUQDOWOOGDSNBY-PAWDIQOMSA-N. The full InChI is InChI=1S/C29H34F3N6O8P/c1-17(27(41)43-13-18-7-9-19(10-8-18)29(30,31)32)37-47(42,46-20-5-3-2-4-6-20)44-15-28(14-33)25(40)23(39)24(45-28)21-11-12-22-26(34)35-16-36-38(21)22/h2-6,11-12,16-19,23-25,39-40H,7-10,13,15H2,1H3,(H,37,42)(H2,34,35,36)/t17-,18?,19?,23-,24-,25-,28+,47-/m0/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)-2-cyano-3,4-dihydroxyoxolan-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)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 682.59 g/mol, XLogP of 3.46, 11 rotatable bonds, 4 hydrogen bond donors, and 13 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)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 156835376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).