(2S,3R,4S,5R)-2-[4-amino-5-(4-chloro-3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C17H16ClFN4O4 — CID 162660943

IUPAC(2S,3R,4S,5R)-2-[4-amino-5-(4-chloro-3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc(-c3ccc(Cl)c(F)c3)c12
InChIInChI=1S/C17H16ClFN4O4/c18-9-2-1-7(3-10(9)19)8-4-11(23-13(8)17(20)21-6-22-23)16-15(26)14(25)12(5-24)27-16/h1-4,6,12,14-16,24-26H,5H2,(H2,20,21,22)/t12-,14-,15-,16+/m1/s1
InChIKeyFHJSKLBGUASGGT-MIGQKNRLSA-N
MW394.79 g/mol
LogP0.93
Rot. Bonds3

About (2S,3R,4S,5R)-2-[4-amino-5-(4-chloro-3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2S,3R,4S,5R)-2-[4-amino-5-(4-chloro-3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 162660943) has the molecular formula C17H16ClFN4O4 and a molecular weight of 394.79 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[4-amino-5-(4-chloro-3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[4-amino-5-(4-chloro-3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID162660943
Molecular FormulaC17H16ClFN4O4
Molecular Weight394.79 g/mol
Exact Mass394.08
IUPAC Name(2S,3R,4S,5R)-2-[4-amino-5-(4-chloro-3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc(-c3ccc(Cl)c(F)c3)c12
InChIInChI=1S/C17H16ClFN4O4/c18-9-2-1-7(3-10(9)19)8-4-11(23-13(8)17(20)21-6-22-23)16-15(26)14(25)12(5-24)27-16/h1-4,6,12,14-16,24-26H,5H2,(H2,20,21,22)/t12-,14-,15-,16+/m1/s1
InChIKeyFHJSKLBGUASGGT-MIGQKNRLSA-N
XLogP0.93
TPSA126.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.79
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4S,5R)-2-[4-amino-5-(4-chloro-3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[4-amino-5-(4-chloro-3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3R,4S,5R)-2-[4-amino-5-(4-chloro-3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 162660943) is (2S,3R,4S,5R)-2-[4-amino-5-(4-chloro-3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[4-amino-5-(4-chloro-3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5R)-2-[4-amino-5-(4-chloro-3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc(-c3ccc(Cl)c(F)c3)c12.
What is the InChIKey of (2S,3R,4S,5R)-2-[4-amino-5-(4-chloro-3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is FHJSKLBGUASGGT-MIGQKNRLSA-N. The full InChI is InChI=1S/C17H16ClFN4O4/c18-9-2-1-7(3-10(9)19)8-4-11(23-13(8)17(20)21-6-22-23)16-15(26)14(25)12(5-24)27-16/h1-4,6,12,14-16,24-26H,5H2,(H2,20,21,22)/t12-,14-,15-,16+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-[4-amino-5-(4-chloro-3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,3R,4S,5R)-2-[4-amino-5-(4-chloro-3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 394.79 g/mol, XLogP of 0.93, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-[4-amino-5-(4-chloro-3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 162660943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).