(4aR,6R,7R,7aR)-7-fluoro-2-hydroxy-7-methyl-6-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile

C14H14FN4O5P — CID 58195106

IUPAC(4aR,6R,7R,7aR)-7-fluoro-2-hydroxy-7-methyl-6-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile
SMILESCc1ncnn2c([C@]3(C#N)O[C@@H]4COP(=O)(O)O[C@H]4[C@@]3(C)F)ccc12
InChIInChI=1S/C14H14FN4O5P/c1-8-9-3-4-11(19(9)18-7-17-8)14(6-16)13(2,15)12-10(23-14)5-22-25(20,21)24-12/h3-4,7,10,12H,5H2,1-2H3,(H,20,21)/t10-,12-,13-,14+/m1/s1
InChIKeyNPTCIPUUIHYOLF-ZRJCITRHSA-N
MW368.26 g/mol
LogP1.40
Rot. Bonds1

About (4aR,6R,7R,7aR)-7-fluoro-2-hydroxy-7-methyl-6-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile

(4aR,6R,7R,7aR)-7-fluoro-2-hydroxy-7-methyl-6-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile (PubChem CID 58195106) has the molecular formula C14H14FN4O5P and a molecular weight of 368.26 g/mol. Its IUPAC name is (4aR,6R,7R,7aR)-7-fluoro-2-hydroxy-7-methyl-6-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile.

Molecular Properties

Compound Name(4aR,6R,7R,7aR)-7-fluoro-2-hydroxy-7-methyl-6-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile
PubChem CID58195106
Molecular FormulaC14H14FN4O5P
Molecular Weight368.26 g/mol
Exact Mass368.07
IUPAC Name(4aR,6R,7R,7aR)-7-fluoro-2-hydroxy-7-methyl-6-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile
SMILESCc1ncnn2c([C@]3(C#N)O[C@@H]4COP(=O)(O)O[C@H]4[C@@]3(C)F)ccc12
InChIInChI=1S/C14H14FN4O5P/c1-8-9-3-4-11(19(9)18-7-17-8)14(6-16)13(2,15)12-10(23-14)5-22-25(20,21)24-12/h3-4,7,10,12H,5H2,1-2H3,(H,20,21)/t10-,12-,13-,14+/m1/s1
InChIKeyNPTCIPUUIHYOLF-ZRJCITRHSA-N
XLogP1.40
TPSA118.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4aR,6R,7R,7aR)-7-fluoro-2-hydroxy-7-methyl-6-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 2-[[6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
CID 75604710
(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile
CID 58039189
heptyl 2-[[6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
CID 75604711
(2R,3R,4S,5R)-3,4-dihydroxy-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-2-carbonitrile
CID 58527331
[(4aR,6R,7R,7aR)-6-cyano-7-fluoro-7-methyl-6-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl propan-2-yl carbonate;(4aR,6R,7R,7aR)-7-fluoro-2-hydroxy-7-methyl-6-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile;[(2R,3R,4R)-5-(4-amino-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate;[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate;(3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyl-2-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-ol;(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyl-2-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolane-2-carbonitrile;heptyl (2S)-2-[[(4aR,6R,7R,7aR)-6-cyano-7-fluoro-7-methyl-6-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
CID 158117316
ethyl (2S)-1-[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]pyrrolidine-2-carboxylate
CID 58039294
[(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-yl] 4-(dipropylsulfamoyl)benzoate
CID 169313059
[(2R,3R,4R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylpyrrolo[1,2-b]pyridazin-7-yl)oxolan-2-yl]methyl benzoate;[(2R,3R,4R)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;(2S,3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,4-diol
CID 123457297
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate
CID 51041120
propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]-2-methylpropanoate
CID 158573472
(2R,4aR,6R,7R,7aS)-6-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethoxy-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile
CID 169313018
(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile;[(2R,3R,4R,5S)-5-(4-amino-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate;(2S,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyl-2-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-ol;(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyl-2-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolane-2-carbonitrile;heptyl 2-[[(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2S)-2-[[(4aR,6R,7R,7aR)-6-cyano-7-fluoro-7-methyl-6-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
CID 158872819

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,7aR)-7-fluoro-2-hydroxy-7-methyl-6-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile?
The IUPAC name of (4aR,6R,7R,7aR)-7-fluoro-2-hydroxy-7-methyl-6-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile (CID 58195106) is (4aR,6R,7R,7aR)-7-fluoro-2-hydroxy-7-methyl-6-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile.
What is the SMILES notation for (4aR,6R,7R,7aR)-7-fluoro-2-hydroxy-7-methyl-6-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile?
The canonical SMILES for (4aR,6R,7R,7aR)-7-fluoro-2-hydroxy-7-methyl-6-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile is Cc1ncnn2c([C@]3(C#N)O[C@@H]4COP(=O)(O)O[C@H]4[C@@]3(C)F)ccc12.
What is the InChIKey of (4aR,6R,7R,7aR)-7-fluoro-2-hydroxy-7-methyl-6-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile?
The InChIKey is NPTCIPUUIHYOLF-ZRJCITRHSA-N. The full InChI is InChI=1S/C14H14FN4O5P/c1-8-9-3-4-11(19(9)18-7-17-8)14(6-16)13(2,15)12-10(23-14)5-22-25(20,21)24-12/h3-4,7,10,12H,5H2,1-2H3,(H,20,21)/t10-,12-,13-,14+/m1/s1.
What are the key properties of (4aR,6R,7R,7aR)-7-fluoro-2-hydroxy-7-methyl-6-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile?
(4aR,6R,7R,7aR)-7-fluoro-2-hydroxy-7-methyl-6-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile has a molecular weight of 368.26 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7R,7aR)-7-fluoro-2-hydroxy-7-methyl-6-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile is sourced from PubChem (CID 58195106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).