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

C13H16FN5O3 — CID 59185536

IUPAC4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESC[C@H]1[C@H](F)[C@H](c2cc(C(N)=O)c3c(N)ncnn23)O[C@@H]1CO
InChIInChI=1S/C13H16FN5O3/c1-5-8(3-20)22-11(9(5)14)7-2-6(13(16)21)10-12(15)17-4-18-19(7)10/h2,4-5,8-9,11,20H,3H2,1H3,(H2,16,21)(H2,15,17,18)/t5-,8-,9+,11+/m1/s1
InChIKeyYNIRWGDSXIFMOE-YBPSPAFDSA-N
MW309.30 g/mol
LogP-0.18
Rot. Bonds3

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

4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (PubChem CID 59185536) has the molecular formula C13H16FN5O3 and a molecular weight of 309.30 g/mol. Its IUPAC name is 4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.

Molecular Properties

Compound Name4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
PubChem CID59185536
Molecular FormulaC13H16FN5O3
Molecular Weight309.30 g/mol
Exact Mass309.12
IUPAC Name4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESC[C@H]1[C@H](F)[C@H](c2cc(C(N)=O)c3c(N)ncnn23)O[C@@H]1CO
InChIInChI=1S/C13H16FN5O3/c1-5-8(3-20)22-11(9(5)14)7-2-6(13(16)21)10-12(15)17-4-18-19(7)10/h2,4-5,8-9,11,20H,3H2,1H3,(H2,16,21)(H2,15,17,18)/t5-,8-,9+,11+/m1/s1
InChIKeyYNIRWGDSXIFMOE-YBPSPAFDSA-N
XLogP-0.18
TPSA128.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-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,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The IUPAC name of 4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (CID 59185536) is 4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.
What is the SMILES notation for 4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The canonical SMILES for 4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is C[C@H]1[C@H](F)[C@H](c2cc(C(N)=O)c3c(N)ncnn23)O[C@@H]1CO.
What is the InChIKey of 4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The InChIKey is YNIRWGDSXIFMOE-YBPSPAFDSA-N. The full InChI is InChI=1S/C13H16FN5O3/c1-5-8(3-20)22-11(9(5)14)7-2-6(13(16)21)10-12(15)17-4-18-19(7)10/h2,4-5,8-9,11,20H,3H2,1H3,(H2,16,21)(H2,15,17,18)/t5-,8-,9+,11+/m1/s1.
What are the key properties of 4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide has a molecular weight of 309.30 g/mol, XLogP of -0.18, 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,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is sourced from PubChem (CID 59185536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).