N-ethyl-4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide

C21H20F3N5O — CID 54766398

IUPACN-ethyl-4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide
SMILESC#Cc1cn2c(-c3ccc(C(=O)NCC)c(C)c3)cnc2c(NCCC(F)(F)F)n1
InChIInChI=1S/C21H20F3N5O/c1-4-15-12-29-17(14-6-7-16(13(3)10-14)20(30)25-5-2)11-27-19(29)18(28-15)26-9-8-21(22,23)24/h1,6-7,10-12H,5,8-9H2,2-3H3,(H,25,30)(H,26,28)
InChIKeyVPJBMBIMMBMVTG-UHFFFAOYSA-N
MW415.42 g/mol
LogP3.80
Rot. Bonds6

About N-ethyl-4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide

N-ethyl-4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide (PubChem CID 54766398) has the molecular formula C21H20F3N5O and a molecular weight of 415.42 g/mol. Its IUPAC name is N-ethyl-4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-ethyl-4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide
PubChem CID54766398
Molecular FormulaC21H20F3N5O
Molecular Weight415.42 g/mol
Exact Mass415.16
IUPAC NameN-ethyl-4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide
SMILESC#Cc1cn2c(-c3ccc(C(=O)NCC)c(C)c3)cnc2c(NCCC(F)(F)F)n1
InChIInChI=1S/C21H20F3N5O/c1-4-15-12-29-17(14-6-7-16(13(3)10-14)20(30)25-5-2)11-27-19(29)18(28-15)26-9-8-21(22,23)24/h1,6-7,10-12H,5,8-9H2,2-3H3,(H,25,30)(H,26,28)
InChIKeyVPJBMBIMMBMVTG-UHFFFAOYSA-N
XLogP3.80
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-ethyl-4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-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 N-ethyl-4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide?
The IUPAC name of N-ethyl-4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide (CID 54766398) is N-ethyl-4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-ethyl-4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-ethyl-4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide is C#Cc1cn2c(-c3ccc(C(=O)NCC)c(C)c3)cnc2c(NCCC(F)(F)F)n1.
What is the InChIKey of N-ethyl-4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide?
The InChIKey is VPJBMBIMMBMVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O/c1-4-15-12-29-17(14-6-7-16(13(3)10-14)20(30)25-5-2)11-27-19(29)18(28-15)26-9-8-21(22,23)24/h1,6-7,10-12H,5,8-9H2,2-3H3,(H,25,30)(H,26,28).
What are the key properties of N-ethyl-4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide?
N-ethyl-4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide has a molecular weight of 415.42 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 54766398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).