[4-(trifluoromethyl)cyclohexyl] (2R)-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

C28H32F3N6O8P — CID 156835479

IUPAC[4-(trifluoromethyl)cyclohexyl] (2R)-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)OC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C28H32F3N6O8P/c1-16(26(40)43-18-9-7-17(8-10-18)28(29,30)31)36-46(41,45-19-5-3-2-4-6-19)42-14-27(13-32)24(39)22(38)23(44-27)20-11-12-21-25(33)34-15-35-37(20)21/h2-6,11-12,15-18,22-24,38-39H,7-10,14H2,1H3,(H,36,41)(H2,33,34,35)/t16-,17?,18?,22+,23+,24+,27-,46?/m1/s1
InChIKeyGMCCBPQILRTPEV-PMVMBUEASA-N
MW668.57 g/mol
LogP3.21
Rot. Bonds10

About [4-(trifluoromethyl)cyclohexyl] (2R)-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] (2R)-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 156835479) has the molecular formula C28H32F3N6O8P and a molecular weight of 668.57 g/mol. Its IUPAC name is [4-(trifluoromethyl)cyclohexyl] (2R)-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] (2R)-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 CID156835479
Molecular FormulaC28H32F3N6O8P
Molecular Weight668.57 g/mol
Exact Mass668.20
IUPAC Name[4-(trifluoromethyl)cyclohexyl] (2R)-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)OC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C28H32F3N6O8P/c1-16(26(40)43-18-9-7-17(8-10-18)28(29,30)31)36-46(41,45-19-5-3-2-4-6-19)42-14-27(13-32)24(39)22(38)23(44-27)20-11-12-21-25(33)34-15-35-37(20)21/h2-6,11-12,15-18,22-24,38-39H,7-10,14H2,1H3,(H,36,41)(H2,33,34,35)/t16-,17?,18?,22+,23+,24+,27-,46?/m1/s1
InChIKeyGMCCBPQILRTPEV-PMVMBUEASA-N
XLogP3.21
TPSA203.55 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.57
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [4-(trifluoromethyl)cyclohexyl] (2R)-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] (2R)-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] (2R)-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 156835479) is [4-(trifluoromethyl)cyclohexyl] (2R)-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] (2R)-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] (2R)-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)OC1CCC(C(F)(F)F)CC1.
What is the InChIKey of [4-(trifluoromethyl)cyclohexyl] (2R)-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 GMCCBPQILRTPEV-PMVMBUEASA-N. The full InChI is InChI=1S/C28H32F3N6O8P/c1-16(26(40)43-18-9-7-17(8-10-18)28(29,30)31)36-46(41,45-19-5-3-2-4-6-19)42-14-27(13-32)24(39)22(38)23(44-27)20-11-12-21-25(33)34-15-35-37(20)21/h2-6,11-12,15-18,22-24,38-39H,7-10,14H2,1H3,(H,36,41)(H2,33,34,35)/t16-,17?,18?,22+,23+,24+,27-,46?/m1/s1.
What are the key properties of [4-(trifluoromethyl)cyclohexyl] (2R)-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] (2R)-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 668.57 g/mol, XLogP of 3.21, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)cyclohexyl] (2R)-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 156835479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).