(2R,3R,4S,5R)-2-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile

C12H12FN5O4 — CID 164609028

IUPAC(2R,3R,4S,5R)-2-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
SMILESN#C[C@@]1(c2cc(F)c3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H12FN5O4/c13-5-1-7(18-8(5)11(15)16-4-17-18)12(3-14)10(21)9(20)6(2-19)22-12/h1,4,6,9-10,19-21H,2H2,(H2,15,16,17)/t6-,9-,10-,12+/m1/s1
InChIKeyRYLKQJCHLRWMDB-CWLXEDRGSA-N
MW309.26 g/mol
LogP-1.72
Rot. Bonds2

About (2R,3R,4S,5R)-2-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile

(2R,3R,4S,5R)-2-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile (PubChem CID 164609028) has the molecular formula C12H12FN5O4 and a molecular weight of 309.26 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
PubChem CID164609028
Molecular FormulaC12H12FN5O4
Molecular Weight309.26 g/mol
Exact Mass309.09
IUPAC Name(2R,3R,4S,5R)-2-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
SMILESN#C[C@@]1(c2cc(F)c3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H12FN5O4/c13-5-1-7(18-8(5)11(15)16-4-17-18)12(3-14)10(21)9(20)6(2-19)22-12/h1,4,6,9-10,19-21H,2H2,(H2,15,16,17)/t6-,9-,10-,12+/m1/s1
InChIKeyRYLKQJCHLRWMDB-CWLXEDRGSA-N
XLogP-1.72
TPSA149.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.26
LogP ≤ 5-1.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5R)-2-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?
The IUPAC name of (2R,3R,4S,5R)-2-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile (CID 164609028) is (2R,3R,4S,5R)-2-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile.
What is the SMILES notation for (2R,3R,4S,5R)-2-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?
The canonical SMILES for (2R,3R,4S,5R)-2-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile is N#C[C@@]1(c2cc(F)c3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?
The InChIKey is RYLKQJCHLRWMDB-CWLXEDRGSA-N. The full InChI is InChI=1S/C12H12FN5O4/c13-5-1-7(18-8(5)11(15)16-4-17-18)12(3-14)10(21)9(20)6(2-19)22-12/h1,4,6,9-10,19-21H,2H2,(H2,15,16,17)/t6-,9-,10-,12+/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?
(2R,3R,4S,5R)-2-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile has a molecular weight of 309.26 g/mol, XLogP of -1.72, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile is sourced from PubChem (CID 164609028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).