4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide

C14H18FN5O3 — CID 59185482

IUPAC4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESC[C@@H]1[C@@H](CO)O[C@@H](c2cc(C(N)=O)c3c(N)ncnn23)[C@]1(C)F
InChIInChI=1S/C14H18FN5O3/c1-6-9(4-21)23-11(14(6,2)15)8-3-7(13(17)22)10-12(16)18-5-19-20(8)10/h3,5-6,9,11,21H,4H2,1-2H3,(H2,17,22)(H2,16,18,19)/t6-,9-,11+,14-/m1/s1
InChIKeyLCUNYMBPTIIAGS-MYWAELARSA-N
MW323.33 g/mol
LogP0.21
Rot. Bonds3

About 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide

4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (PubChem CID 59185482) has the molecular formula C14H18FN5O3 and a molecular weight of 323.33 g/mol. Its IUPAC name is 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.

Molecular Properties

Compound Name4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
PubChem CID59185482
Molecular FormulaC14H18FN5O3
Molecular Weight323.33 g/mol
Exact Mass323.14
IUPAC Name4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESC[C@@H]1[C@@H](CO)O[C@@H](c2cc(C(N)=O)c3c(N)ncnn23)[C@]1(C)F
InChIInChI=1S/C14H18FN5O3/c1-6-9(4-21)23-11(14(6,2)15)8-3-7(13(17)22)10-12(16)18-5-19-20(8)10/h3,5-6,9,11,21H,4H2,1-2H3,(H2,17,22)(H2,16,18,19)/t6-,9-,11+,14-/m1/s1
InChIKeyLCUNYMBPTIIAGS-MYWAELARSA-N
XLogP0.21
TPSA128.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The IUPAC name of 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (CID 59185482) is 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.
What is the SMILES notation for 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The canonical SMILES for 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is C[C@@H]1[C@@H](CO)O[C@@H](c2cc(C(N)=O)c3c(N)ncnn23)[C@]1(C)F.
What is the InChIKey of 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The InChIKey is LCUNYMBPTIIAGS-MYWAELARSA-N. The full InChI is InChI=1S/C14H18FN5O3/c1-6-9(4-21)23-11(14(6,2)15)8-3-7(13(17)22)10-12(16)18-5-19-20(8)10/h3,5-6,9,11,21H,4H2,1-2H3,(H2,17,22)(H2,16,18,19)/t6-,9-,11+,14-/m1/s1.
What are the key properties of 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide has a molecular weight of 323.33 g/mol, XLogP of 0.21, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is sourced from PubChem (CID 59185482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).