[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] cyclohexanecarboxylate

C19H21N5O5 — CID 167006325

IUPAC[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] cyclohexanecarboxylate
SMILESN#C[C@@]1(c2ccc3c(N)ncnn23)O[C@@H]2C(OC(=O)C3CCCCC3)[C@]2(O)[C@H]1O
InChIInChI=1S/C19H21N5O5/c20-8-18(12-7-6-11-15(21)22-9-23-24(11)12)17(26)19(27)13(14(19)29-18)28-16(25)10-4-2-1-3-5-10/h6-7,9-10,13-14,17,26-27H,1-5H2,(H2,21,22,23)/t13?,14-,17+,18+,19-/m1/s1
InChIKeyBPGFCSAOAWWKIW-DMOGFEGYSA-N
MW399.41 g/mol
LogP0.03
Rot. Bonds3

About [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] cyclohexanecarboxylate

[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] cyclohexanecarboxylate (PubChem CID 167006325) has the molecular formula C19H21N5O5 and a molecular weight of 399.41 g/mol. Its IUPAC name is [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] cyclohexanecarboxylate
PubChem CID167006325
Molecular FormulaC19H21N5O5
Molecular Weight399.41 g/mol
Exact Mass399.15
IUPAC Name[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] cyclohexanecarboxylate
SMILESN#C[C@@]1(c2ccc3c(N)ncnn23)O[C@@H]2C(OC(=O)C3CCCCC3)[C@]2(O)[C@H]1O
InChIInChI=1S/C19H21N5O5/c20-8-18(12-7-6-11-15(21)22-9-23-24(11)12)17(26)19(27)13(14(19)29-18)28-16(25)10-4-2-1-3-5-10/h6-7,9-10,13-14,17,26-27H,1-5H2,(H2,21,22,23)/t13?,14-,17+,18+,19-/m1/s1
InChIKeyBPGFCSAOAWWKIW-DMOGFEGYSA-N
XLogP0.03
TPSA155.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] cyclohexanecarboxylate with MolForge

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Related Compounds

[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-sulfanylphosphanium
CID 167057289
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(4,4-dimethylcyclohexanecarbonyl)oxy-2-(hydroxymethyl)oxolan-3-yl] 4,4-dimethylcyclohexane-1-carboxylate
CID 168915070
[(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclohexylmethyl carbonate
CID 170197741
[(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentylmethyl carbonate
CID 170197137
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-cyclohexylpropanoate
CID 166531180
[(2R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-2-yl]methyl 2-cycloheptylacetate
CID 174107790
2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolane-2-carbonitrile
CID 177254509
[(1R,3R,4R,5S)-3-cyano-3-[4-(hexanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-methylpropanoate
CID 170288103
[(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 2-ethylbutanoate
CID 174263502
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (1-methylcycloheptyl) carbonate
CID 169042913
[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclobutanecarboxylate;(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclobutanecarboxylate;cyclobutanecarboxylic acid
CID 163507463
[3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentanecarboxylate
CID 170202927

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] cyclohexanecarboxylate?
The IUPAC name of [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] cyclohexanecarboxylate (CID 167006325) is [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] cyclohexanecarboxylate.
What is the SMILES notation for [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] cyclohexanecarboxylate?
The canonical SMILES for [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] cyclohexanecarboxylate is N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@@H]2C(OC(=O)C3CCCCC3)[C@]2(O)[C@H]1O.
What is the InChIKey of [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] cyclohexanecarboxylate?
The InChIKey is BPGFCSAOAWWKIW-DMOGFEGYSA-N. The full InChI is InChI=1S/C19H21N5O5/c20-8-18(12-7-6-11-15(21)22-9-23-24(11)12)17(26)19(27)13(14(19)29-18)28-16(25)10-4-2-1-3-5-10/h6-7,9-10,13-14,17,26-27H,1-5H2,(H2,21,22,23)/t13?,14-,17+,18+,19-/m1/s1.
What are the key properties of [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] cyclohexanecarboxylate?
[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] cyclohexanecarboxylate has a molecular weight of 399.41 g/mol, XLogP of 0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] cyclohexanecarboxylate is sourced from PubChem (CID 167006325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).