4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N-methylbenzamide

C18H19FN6O3S — CID 130226399

IUPAC4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(CNc2nccn3c([C@@H]4SC[C@@H](O)[C@H]4O)nnc23)cc1F
InChIInChI=1S/C18H19FN6O3S/c1-20-18(28)10-3-2-9(6-11(10)19)7-22-15-17-24-23-16(25(17)5-4-21-15)14-13(27)12(26)8-29-14/h2-6,12-14,26-27H,7-8H2,1H3,(H,20,28)(H,21,22)/t12-,13-,14-/m1/s1
InChIKeyACCCIQFCFHNFSW-MGPQQGTHSA-N
MW418.45 g/mol
LogP0.74
Rot. Bonds5

About 4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N-methylbenzamide

4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N-methylbenzamide (PubChem CID 130226399) has the molecular formula C18H19FN6O3S and a molecular weight of 418.45 g/mol. Its IUPAC name is 4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N-methylbenzamide
PubChem CID130226399
Molecular FormulaC18H19FN6O3S
Molecular Weight418.45 g/mol
Exact Mass418.12
IUPAC Name4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(CNc2nccn3c([C@@H]4SC[C@@H](O)[C@H]4O)nnc23)cc1F
InChIInChI=1S/C18H19FN6O3S/c1-20-18(28)10-3-2-9(6-11(10)19)7-22-15-17-24-23-16(25(17)5-4-21-15)14-13(27)12(26)8-29-14/h2-6,12-14,26-27H,7-8H2,1H3,(H,20,28)(H,21,22)/t12-,13-,14-/m1/s1
InChIKeyACCCIQFCFHNFSW-MGPQQGTHSA-N
XLogP0.74
TPSA124.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N-methylbenzamide (CID 130226399) is 4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N-methylbenzamide is CNC(=O)c1ccc(CNc2nccn3c([C@@H]4SC[C@@H](O)[C@H]4O)nnc23)cc1F.
What is the InChIKey of 4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N-methylbenzamide?
The InChIKey is ACCCIQFCFHNFSW-MGPQQGTHSA-N. The full InChI is InChI=1S/C18H19FN6O3S/c1-20-18(28)10-3-2-9(6-11(10)19)7-22-15-17-24-23-16(25(17)5-4-21-15)14-13(27)12(26)8-29-14/h2-6,12-14,26-27H,7-8H2,1H3,(H,20,28)(H,21,22)/t12-,13-,14-/m1/s1.
What are the key properties of 4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N-methylbenzamide?
4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N-methylbenzamide has a molecular weight of 418.45 g/mol, XLogP of 0.74, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 130226399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).