[(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclobutanecarboxylate

C17H18FN5O5 — CID 167155669

IUPAC[(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclobutanecarboxylate
SMILESN#C[C@@]1(c2cc(F)c3c(N)ncnn23)O[C@H](COC(=O)C2CCC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H18FN5O5/c18-9-4-11(23-12(9)15(20)21-7-22-23)17(6-19)14(25)13(24)10(28-17)5-27-16(26)8-2-1-3-8/h4,7-8,10,13-14,24-25H,1-3,5H2,(H2,20,21,22)/t10-,13-,14-,17+/m1/s1
InChIKeyKVFDXJDPDDLMHX-PRBJMDPQSA-N
MW391.36 g/mol
LogP-0.37
Rot. Bonds4

About [(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclobutanecarboxylate

[(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclobutanecarboxylate (PubChem CID 167155669) has the molecular formula C17H18FN5O5 and a molecular weight of 391.36 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclobutanecarboxylate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclobutanecarboxylate
PubChem CID167155669
Molecular FormulaC17H18FN5O5
Molecular Weight391.36 g/mol
Exact Mass391.13
IUPAC Name[(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclobutanecarboxylate
SMILESN#C[C@@]1(c2cc(F)c3c(N)ncnn23)O[C@H](COC(=O)C2CCC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H18FN5O5/c18-9-4-11(23-12(9)15(20)21-7-22-23)17(6-19)14(25)13(24)10(28-17)5-27-16(26)8-2-1-3-8/h4,7-8,10,13-14,24-25H,1-3,5H2,(H2,20,21,22)/t10-,13-,14-,17+/m1/s1
InChIKeyKVFDXJDPDDLMHX-PRBJMDPQSA-N
XLogP-0.37
TPSA155.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclobutanecarboxylate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 167155664
[(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 1-[[4-amino-7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(oxane-4-carbonyloxymethyl)oxolan-2-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]piperidine-4-carboxylate
CID 167155768
[(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
[(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,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-fluoroprop-2-enoate
CID 171753867
[(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
[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1,1-dioxothian-4-yl)acetate
CID 166530733
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(3-aminocyclopentyl)acetate
CID 171753894
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 167006293
[(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 (2R)-2,3,3-trimethylbutanoate
CID 170054971

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclobutanecarboxylate?
The IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclobutanecarboxylate (CID 167155669) is [(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclobutanecarboxylate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclobutanecarboxylate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclobutanecarboxylate is N#C[C@@]1(c2cc(F)c3c(N)ncnn23)O[C@H](COC(=O)C2CCC2)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclobutanecarboxylate?
The InChIKey is KVFDXJDPDDLMHX-PRBJMDPQSA-N. The full InChI is InChI=1S/C17H18FN5O5/c18-9-4-11(23-12(9)15(20)21-7-22-23)17(6-19)14(25)13(24)10(28-17)5-27-16(26)8-2-1-3-8/h4,7-8,10,13-14,24-25H,1-3,5H2,(H2,20,21,22)/t10-,13-,14-,17+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclobutanecarboxylate?
[(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclobutanecarboxylate has a molecular weight of 391.36 g/mol, XLogP of -0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclobutanecarboxylate is sourced from PubChem (CID 167155669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).