3-(2-pyridin-2-ylethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]thieno[3,4-b]pyrazine

C22H14F3N3OS — CID 90287381

IUPAC3-(2-pyridin-2-ylethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]thieno[3,4-b]pyrazine
SMILESFC(F)(F)c1ccc(C#Cc2nc3cscc3nc2OCCc2ccccn2)cc1
InChIInChI=1S/C22H14F3N3OS/c23-22(24,25)16-7-4-15(5-8-16)6-9-18-21(28-20-14-30-13-19(20)27-18)29-12-10-17-3-1-2-11-26-17/h1-5,7-8,11,13-14H,10,12H2
InChIKeyGROQNCKPCNFFPB-UHFFFAOYSA-N
MW425.44 g/mol
LogP5.13
Rot. Bonds4

About 3-(2-pyridin-2-ylethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]thieno[3,4-b]pyrazine

3-(2-pyridin-2-ylethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]thieno[3,4-b]pyrazine (PubChem CID 90287381) has the molecular formula C22H14F3N3OS and a molecular weight of 425.44 g/mol. Its IUPAC name is 3-(2-pyridin-2-ylethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]thieno[3,4-b]pyrazine.

Molecular Properties

Compound Name3-(2-pyridin-2-ylethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]thieno[3,4-b]pyrazine
PubChem CID90287381
Molecular FormulaC22H14F3N3OS
Molecular Weight425.44 g/mol
Exact Mass425.08
IUPAC Name3-(2-pyridin-2-ylethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]thieno[3,4-b]pyrazine
SMILESFC(F)(F)c1ccc(C#Cc2nc3cscc3nc2OCCc2ccccn2)cc1
InChIInChI=1S/C22H14F3N3OS/c23-22(24,25)16-7-4-15(5-8-16)6-9-18-21(28-20-14-30-13-19(20)27-18)29-12-10-17-3-1-2-11-26-17/h1-5,7-8,11,13-14H,10,12H2
InChIKeyGROQNCKPCNFFPB-UHFFFAOYSA-N
XLogP5.13
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.44
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-4-[2-[3-(2-pyridin-2-ylethoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline
CID 90287394
N,N-dimethyl-3-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]thieno[3,4-b]pyrazin-3-yl]oxypropan-1-amine
CID 90287440
3-(2-phenylethynyl)-2-[[3-(trifluoromethyl)phenyl]methoxy]pyrido[2,3-b]pyrazine
CID 142692313
N,N-dimethyl-4-[2-[3-(2-piperidin-1-ylethoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline
CID 90287264
2-pyridin-2-ylethoxy-bis[3-(trifluoromethyl)phenyl]borane
CID 10960839
1-[3-[2-[2-[4-(dimethylamino)phenyl]ethynyl]thieno[3,4-b]pyrazin-3-yl]oxypropyl]pyrrolidin-2-one
CID 90287238
2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carbonitrile
CID 90202890
4-(2-pyridin-2-ylethoxy)phenol
CID 60892821
3-pyridin-2-yl-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 105095584
[3-pyridin-2-yl-1-[4-(trifluoromethyl)phenyl]propyl]hydrazine
CID 105302330
2-methyl-6-(3-pyridin-2-ylpropoxy)-4-(trifluoromethyl)pyridine
CID 23380582
4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazole
CID 141142134

Frequently Asked Questions

What is the IUPAC name of 3-(2-pyridin-2-ylethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]thieno[3,4-b]pyrazine?
The IUPAC name of 3-(2-pyridin-2-ylethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]thieno[3,4-b]pyrazine (CID 90287381) is 3-(2-pyridin-2-ylethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]thieno[3,4-b]pyrazine.
What is the SMILES notation for 3-(2-pyridin-2-ylethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]thieno[3,4-b]pyrazine?
The canonical SMILES for 3-(2-pyridin-2-ylethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]thieno[3,4-b]pyrazine is FC(F)(F)c1ccc(C#Cc2nc3cscc3nc2OCCc2ccccn2)cc1.
What is the InChIKey of 3-(2-pyridin-2-ylethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]thieno[3,4-b]pyrazine?
The InChIKey is GROQNCKPCNFFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3OS/c23-22(24,25)16-7-4-15(5-8-16)6-9-18-21(28-20-14-30-13-19(20)27-18)29-12-10-17-3-1-2-11-26-17/h1-5,7-8,11,13-14H,10,12H2.
What are the key properties of 3-(2-pyridin-2-ylethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]thieno[3,4-b]pyrazine?
3-(2-pyridin-2-ylethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]thieno[3,4-b]pyrazine has a molecular weight of 425.44 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyridin-2-ylethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]thieno[3,4-b]pyrazine is sourced from PubChem (CID 90287381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).