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

C20H13ClF2N6O2S — CID 167596324

IUPACO-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[5-chloro-4-(1,1-difluoroethyl)-2-pyridinyl]amino]-2-oxoethanethioate
SMILESCC(F)(F)c1cc(NC(=O)C(=S)Oc2ccc(-c3cnc4cnccn34)cn2)ncc1Cl
InChIInChI=1S/C20H13ClF2N6O2S/c1-20(22,23)12-6-15(25-8-13(12)21)28-18(30)19(32)31-17-3-2-11(7-27-17)14-9-26-16-10-24-4-5-29(14)16/h2-10H,1H3,(H,25,28,30)
InChIKeyAYYSKXGVXJKVNM-UHFFFAOYSA-N
MW474.88 g/mol
LogP4.30
Rot. Bonds4

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

O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[5-chloro-4-(1,1-difluoroethyl)-2-pyridinyl]amino]-2-oxoethanethioate (PubChem CID 167596324) has the molecular formula C20H13ClF2N6O2S and a molecular weight of 474.88 g/mol. Its IUPAC name is O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[5-chloro-4-(1,1-difluoroethyl)-2-pyridinyl]amino]-2-oxoethanethioate.

Molecular Properties

Compound NameO-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[5-chloro-4-(1,1-difluoroethyl)-2-pyridinyl]amino]-2-oxoethanethioate
PubChem CID167596324
Molecular FormulaC20H13ClF2N6O2S
Molecular Weight474.88 g/mol
Exact Mass474.05
IUPAC NameO-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[5-chloro-4-(1,1-difluoroethyl)-2-pyridinyl]amino]-2-oxoethanethioate
SMILESCC(F)(F)c1cc(NC(=O)C(=S)Oc2ccc(-c3cnc4cnccn34)cn2)ncc1Cl
InChIInChI=1S/C20H13ClF2N6O2S/c1-20(22,23)12-6-15(25-8-13(12)21)28-18(30)19(32)31-17-3-2-11(7-27-17)14-9-26-16-10-24-4-5-29(14)16/h2-10H,1H3,(H,25,28,30)
InChIKeyAYYSKXGVXJKVNM-UHFFFAOYSA-N
XLogP4.30
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.88
LogP ≤ 54.30
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

1-{2-Chloro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-3-[4-(trifluoromethyl)pyridin-2-yl]urea
CID 11990802
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]oxyacetamide
CID 122445521
2-(4-chlorophenoxy)-N-[2-(4-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-2-methylpropanamide
CID 3587956
2-(4-chlorophenoxy)-N-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]acetamide
CID 3654746
2-(4-chlorophenoxy)-N-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-2-methylpropanamide
CID 3466001
2-(4-chlorophenoxy)-N-[2-(4-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]acetamide
CID 4688661
2-(4-chlorophenoxy)-N-[2-(3-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]acetamide
CID 42694445
2-(4-chlorophenoxy)-N-[2-(3-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]acetamide
CID 42694476
2-(4-Chlorophenoxy)-N-[2-(3-chlorophenyl)-6-methylimidazo[1,2-A]pyridin-3-YL]acetamide
CID 83285870
N-[4-(4-chlorophenyl)-3-pyrrolo[2,3-b]pyridin-1-ylbutan-2-yl]-2-methyl-2-[5-(trifluoromethyl)pyridin-2-yl]oxypropanamide
CID 9984492
2-(3-chlorophenoxy)-1-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 53260787
1-[4-(3,5-Dichloropyridin-4-yl)piperazin-1-yl]-2-[[2-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]ethanone
CID 56649455

Frequently Asked Questions

What is the IUPAC name of O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[5-chloro-4-(1,1-difluoroethyl)-2-pyridinyl]amino]-2-oxoethanethioate?
The IUPAC name of O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[5-chloro-4-(1,1-difluoroethyl)-2-pyridinyl]amino]-2-oxoethanethioate (CID 167596324) is O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[5-chloro-4-(1,1-difluoroethyl)-2-pyridinyl]amino]-2-oxoethanethioate.
What is the SMILES notation for O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[5-chloro-4-(1,1-difluoroethyl)-2-pyridinyl]amino]-2-oxoethanethioate?
The canonical SMILES for O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[5-chloro-4-(1,1-difluoroethyl)-2-pyridinyl]amino]-2-oxoethanethioate is CC(F)(F)c1cc(NC(=O)C(=S)Oc2ccc(-c3cnc4cnccn34)cn2)ncc1Cl.
What is the InChIKey of O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[5-chloro-4-(1,1-difluoroethyl)-2-pyridinyl]amino]-2-oxoethanethioate?
The InChIKey is AYYSKXGVXJKVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF2N6O2S/c1-20(22,23)12-6-15(25-8-13(12)21)28-18(30)19(32)31-17-3-2-11(7-27-17)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-chloro-4-(1,1-difluoroethyl)-2-pyridinyl]amino]-2-oxoethanethioate?
O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[5-chloro-4-(1,1-difluoroethyl)-2-pyridinyl]amino]-2-oxoethanethioate has a molecular weight of 474.88 g/mol, XLogP of 4.30, 4 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-chloro-4-(1,1-difluoroethyl)-2-pyridinyl]amino]-2-oxoethanethioate is sourced from PubChem (CID 167596324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).