O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethanethioate

C20H13F3N6O2S — CID 164834373

IUPACO-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethanethioate
SMILESCc1cnc(NC(=O)C(=S)Oc2ccc(-c3cnc4cnccn34)cn2)cc1C(F)(F)F
InChIInChI=1S/C20H13F3N6O2S/c1-11-7-25-15(6-13(11)20(21,22)23)28-18(30)19(32)31-17-3-2-12(8-27-17)14-9-26-16-10-24-4-5-29(14)16/h2-10H,1H3,(H,25,28,30)
InChIKeyHTXBXJYLSOXJDU-UHFFFAOYSA-N
MW458.43 g/mol
LogP3.86
Rot. Bonds3

About O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethanethioate

O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethanethioate (PubChem CID 164834373) has the molecular formula C20H13F3N6O2S and a molecular weight of 458.43 g/mol. Its IUPAC name is O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethanethioate.

Molecular Properties

Compound NameO-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethanethioate
PubChem CID164834373
Molecular FormulaC20H13F3N6O2S
Molecular Weight458.43 g/mol
Exact Mass458.08
IUPAC NameO-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethanethioate
SMILESCc1cnc(NC(=O)C(=S)Oc2ccc(-c3cnc4cnccn34)cn2)cc1C(F)(F)F
InChIInChI=1S/C20H13F3N6O2S/c1-11-7-25-15(6-13(11)20(21,22)23)28-18(30)19(32)31-17-3-2-12(8-27-17)14-9-26-16-10-24-4-5-29(14)16/h2-10H,1H3,(H,25,28,30)
InChIKeyHTXBXJYLSOXJDU-UHFFFAOYSA-N
XLogP3.86
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[2-Methyl-3-(2-pyridin-2-yloxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CID 135336101
4-[3-[6-(2-Methoxyethoxy)-3-pyridinyl]-2-methylimidazo[1,2-a]pyrazin-8-yl]morpholine
CID 53380383
1-[4-[4-[[4-Imidazo[1,2-a]pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 56683651
4-[2-Methyl-3-(6-propan-2-yloxy-3-pyridinyl)imidazo[1,2-a]pyrazin-8-yl]morpholine
CID 71139180
1-Ethyl-3-[7-(6-methoxy-3-pyridinyl)-5-(5-methylpyrimidin-2-yl)imidazo[1,2-a]pyridin-2-yl]urea
CID 44555360
N-[2-(7-methylimidazo[1,2-a]pyridin-2-yl)ethyl]-2-phenoxyacetamide
CID 7150752
5-(2-ethoxy-4-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine
CID 57397535
3,6-Bis(6-methoxy-3-pyridinyl)imidazo[1,2-a]pyrazine
CID 117769375
WO2022094012, Example 6B
CID 166177995
1-[3-[7-[6-[3-(Dimethylamino)propoxy]pyridin-3-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 44547901
1-[3-[7-(6-Ethoxypyridin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 68161668
7-(2-Morpholin-4-yl-2-oxoethyl)-4-[6-(2-piperidin-4-ylethoxy)-5-(trifluoromethyl)pyridin-3-yl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 117914079

Frequently Asked Questions

What is the IUPAC name of O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethanethioate?
The IUPAC name of O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethanethioate (CID 164834373) is O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethanethioate.
What is the SMILES notation for O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethanethioate?
The canonical SMILES for O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethanethioate is Cc1cnc(NC(=O)C(=S)Oc2ccc(-c3cnc4cnccn34)cn2)cc1C(F)(F)F.
What is the InChIKey of O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethanethioate?
The InChIKey is HTXBXJYLSOXJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N6O2S/c1-11-7-25-15(6-13(11)20(21,22)23)28-18(30)19(32)31-17-3-2-12(8-27-17)14-9-26-16-10-24-4-5-29(14)16/h2-10H,1H3,(H,25,28,30).
What are the key properties of O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethanethioate?
O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethanethioate has a molecular weight of 458.43 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethanethioate is sourced from PubChem (CID 164834373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).