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

C19H20FN5O3S — CID 130226441

IUPAC4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(CNc2nccn3c([C@@H]4SC[C@@H](O)[C@H]4O)cnc23)cc1F
InChIInChI=1S/C19H20FN5O3S/c1-21-19(28)11-3-2-10(6-12(11)20)7-23-17-18-24-8-13(25(18)5-4-22-17)16-15(27)14(26)9-29-16/h2-6,8,14-16,26-27H,7,9H2,1H3,(H,21,28)(H,22,23)/t14-,15-,16+/m1/s1
InChIKeyHDICSOJBBVXSNN-OAGGEKHMSA-N
MW417.47 g/mol
LogP1.35
Rot. Bonds5

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

4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N-methylbenzamide (PubChem CID 130226441) has the molecular formula C19H20FN5O3S and a molecular weight of 417.47 g/mol. Its IUPAC name is 4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N-methylbenzamide
PubChem CID130226441
Molecular FormulaC19H20FN5O3S
Molecular Weight417.47 g/mol
Exact Mass417.13
IUPAC Name4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(CNc2nccn3c([C@@H]4SC[C@@H](O)[C@H]4O)cnc23)cc1F
InChIInChI=1S/C19H20FN5O3S/c1-21-19(28)11-3-2-10(6-12(11)20)7-23-17-18-24-8-13(25(18)5-4-22-17)16-15(27)14(26)9-29-16/h2-6,8,14-16,26-27H,7,9H2,1H3,(H,21,28)(H,22,23)/t14-,15-,16+/m1/s1
InChIKeyHDICSOJBBVXSNN-OAGGEKHMSA-N
XLogP1.35
TPSA111.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N-methylbenzamide (CID 130226441) is 4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-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]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N-methylbenzamide is CNC(=O)c1ccc(CNc2nccn3c([C@@H]4SC[C@@H](O)[C@H]4O)cnc23)cc1F.
What is the InChIKey of 4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N-methylbenzamide?
The InChIKey is HDICSOJBBVXSNN-OAGGEKHMSA-N. The full InChI is InChI=1S/C19H20FN5O3S/c1-21-19(28)11-3-2-10(6-12(11)20)7-23-17-18-24-8-13(25(18)5-4-22-17)16-15(27)14(26)9-29-16/h2-6,8,14-16,26-27H,7,9H2,1H3,(H,21,28)(H,22,23)/t14-,15-,16+/m1/s1.
What are the key properties of 4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N-methylbenzamide?
4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N-methylbenzamide has a molecular weight of 417.47 g/mol, XLogP of 1.35, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 130226441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).