[(1R,2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,3-dihydroxycyclopentyl]methyl (3,3-difluorocyclobutyl)methyl carbonate

C19H21F2N5O5 — CID 169066166

IUPAC[(1R,2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,3-dihydroxycyclopentyl]methyl (3,3-difluorocyclobutyl)methyl carbonate
SMILESN#C[C@@]1(c2ccc3c(N)ncnn23)C[C@H](COC(=O)OCC2CC(F)(F)C2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H21F2N5O5/c20-19(21)3-10(4-19)6-30-17(29)31-7-11-5-18(8-22,15(28)14(11)27)13-2-1-12-16(23)24-9-25-26(12)13/h1-2,9-11,14-15,27-28H,3-7H2,(H2,23,24,25)/t11-,14-,15-,18-/m1/s1
InChIKeyVUNKSJIYWRFURR-XKLVTHTNSA-N
MW437.40 g/mol
LogP1.01
Rot. Bonds5

About [(1R,2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,3-dihydroxycyclopentyl]methyl (3,3-difluorocyclobutyl)methyl carbonate

[(1R,2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,3-dihydroxycyclopentyl]methyl (3,3-difluorocyclobutyl)methyl carbonate (PubChem CID 169066166) has the molecular formula C19H21F2N5O5 and a molecular weight of 437.40 g/mol. Its IUPAC name is [(1R,2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,3-dihydroxycyclopentyl]methyl (3,3-difluorocyclobutyl)methyl carbonate.

Molecular Properties

Compound Name[(1R,2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,3-dihydroxycyclopentyl]methyl (3,3-difluorocyclobutyl)methyl carbonate
PubChem CID169066166
Molecular FormulaC19H21F2N5O5
Molecular Weight437.40 g/mol
Exact Mass437.15
IUPAC Name[(1R,2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,3-dihydroxycyclopentyl]methyl (3,3-difluorocyclobutyl)methyl carbonate
SMILESN#C[C@@]1(c2ccc3c(N)ncnn23)C[C@H](COC(=O)OCC2CC(F)(F)C2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H21F2N5O5/c20-19(21)3-10(4-19)6-30-17(29)31-7-11-5-18(8-22,15(28)14(11)27)13-2-1-12-16(23)24-9-25-26(12)13/h1-2,9-11,14-15,27-28H,3-7H2,(H2,23,24,25)/t11-,14-,15-,18-/m1/s1
InChIKeyVUNKSJIYWRFURR-XKLVTHTNSA-N
XLogP1.01
TPSA155.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(1R,2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,3-dihydroxycyclopentyl]methyl (3,3-difluorocyclobutyl)methyl carbonate with MolForge

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Related Compounds

[[[(1R,2S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 170676918
[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methyl methyl carbonate
CID 169066172
[(1R,2S,3S,5R)-2-acetyloxy-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-5-(methoxycarbonyloxymethyl)cyclopentyl] acetate
CID 169066181
5-[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methoxycarbonyloxy]pentanoic acid
CID 174111499
(2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(methoxymethyl)-2-methyloxolane-3-carbonitrile
CID 122677728
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl ethenyl carbonate
CID 170229753
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl pyrimidin-2-yl carbonate
CID 169042954
[(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
[(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
cyclopentylmethyl (2S,3R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxy]-2-(dimethylamino)butanoate
CID 169043012
[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylpentanoate
CID 167155712
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(ethoxycarbonyloxy)oxolan-2-yl]methyl ethyl carbonate
CID 169042946

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,3-dihydroxycyclopentyl]methyl (3,3-difluorocyclobutyl)methyl carbonate?
The IUPAC name of [(1R,2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,3-dihydroxycyclopentyl]methyl (3,3-difluorocyclobutyl)methyl carbonate (CID 169066166) is [(1R,2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,3-dihydroxycyclopentyl]methyl (3,3-difluorocyclobutyl)methyl carbonate.
What is the SMILES notation for [(1R,2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,3-dihydroxycyclopentyl]methyl (3,3-difluorocyclobutyl)methyl carbonate?
The canonical SMILES for [(1R,2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,3-dihydroxycyclopentyl]methyl (3,3-difluorocyclobutyl)methyl carbonate is N#C[C@@]1(c2ccc3c(N)ncnn23)C[C@H](COC(=O)OCC2CC(F)(F)C2)[C@@H](O)[C@H]1O.
What is the InChIKey of [(1R,2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,3-dihydroxycyclopentyl]methyl (3,3-difluorocyclobutyl)methyl carbonate?
The InChIKey is VUNKSJIYWRFURR-XKLVTHTNSA-N. The full InChI is InChI=1S/C19H21F2N5O5/c20-19(21)3-10(4-19)6-30-17(29)31-7-11-5-18(8-22,15(28)14(11)27)13-2-1-12-16(23)24-9-25-26(12)13/h1-2,9-11,14-15,27-28H,3-7H2,(H2,23,24,25)/t11-,14-,15-,18-/m1/s1.
What are the key properties of [(1R,2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,3-dihydroxycyclopentyl]methyl (3,3-difluorocyclobutyl)methyl carbonate?
[(1R,2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,3-dihydroxycyclopentyl]methyl (3,3-difluorocyclobutyl)methyl carbonate has a molecular weight of 437.40 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,3-dihydroxycyclopentyl]methyl (3,3-difluorocyclobutyl)methyl carbonate is sourced from PubChem (CID 169066166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).