[1-(2,2,2-trifluoroethyl)piperidin-4-yl]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

C29H35F3N7O8P — CID 156835682

IUPAC[1-(2,2,2-trifluoroethyl)piperidin-4-yl]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](NP(=O)(OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C29H35F3N7O8P/c1-18(27(42)44-13-19-9-11-38(12-10-19)15-29(30,31)32)37-48(43,47-20-5-3-2-4-6-20)45-16-28(14-33)25(41)23(40)24(46-28)21-7-8-22-26(34)35-17-36-39(21)22/h2-8,17-19,23-25,40-41H,9-13,15-16H2,1H3,(H,37,43)(H2,34,35,36)/t18-,23-,24-,25-,28+,48?/m0/s1
InChIKeyDEKFPKBJMBUGIP-IFBNIRIPSA-N
MW697.61 g/mol
LogP2.37
Rot. Bonds12

About [1-(2,2,2-trifluoroethyl)piperidin-4-yl]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

[1-(2,2,2-trifluoroethyl)piperidin-4-yl]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 156835682) has the molecular formula C29H35F3N7O8P and a molecular weight of 697.61 g/mol. Its IUPAC name is [1-(2,2,2-trifluoroethyl)piperidin-4-yl]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[1-(2,2,2-trifluoroethyl)piperidin-4-yl]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 CID156835682
Molecular FormulaC29H35F3N7O8P
Molecular Weight697.61 g/mol
Exact Mass697.22
IUPAC Name[1-(2,2,2-trifluoroethyl)piperidin-4-yl]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](NP(=O)(OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C29H35F3N7O8P/c1-18(27(42)44-13-19-9-11-38(12-10-19)15-29(30,31)32)37-48(43,47-20-5-3-2-4-6-20)45-16-28(14-33)25(41)23(40)24(46-28)21-7-8-22-26(34)35-17-36-39(21)22/h2-8,17-19,23-25,40-41H,9-13,15-16H2,1H3,(H,37,43)(H2,34,35,36)/t18-,23-,24-,25-,28+,48?/m0/s1
InChIKeyDEKFPKBJMBUGIP-IFBNIRIPSA-N
XLogP2.37
TPSA206.79 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.61
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [1-(2,2,2-trifluoroethyl)piperidin-4-yl]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 [1-(2,2,2-trifluoroethyl)piperidin-4-yl]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 [1-(2,2,2-trifluoroethyl)piperidin-4-yl]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 156835682) is [1-(2,2,2-trifluoroethyl)piperidin-4-yl]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 [1-(2,2,2-trifluoroethyl)piperidin-4-yl]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 [1-(2,2,2-trifluoroethyl)piperidin-4-yl]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](NP(=O)(OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OCC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of [1-(2,2,2-trifluoroethyl)piperidin-4-yl]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 DEKFPKBJMBUGIP-IFBNIRIPSA-N. The full InChI is InChI=1S/C29H35F3N7O8P/c1-18(27(42)44-13-19-9-11-38(12-10-19)15-29(30,31)32)37-48(43,47-20-5-3-2-4-6-20)45-16-28(14-33)25(41)23(40)24(46-28)21-7-8-22-26(34)35-17-36-39(21)22/h2-8,17-19,23-25,40-41H,9-13,15-16H2,1H3,(H,37,43)(H2,34,35,36)/t18-,23-,24-,25-,28+,48?/m0/s1.
What are the key properties of [1-(2,2,2-trifluoroethyl)piperidin-4-yl]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?
[1-(2,2,2-trifluoroethyl)piperidin-4-yl]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 697.61 g/mol, XLogP of 2.37, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2,2-trifluoroethyl)piperidin-4-yl]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 156835682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).