2-ethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide

C22H18F3N7O — CID 168861735

IUPAC2-ethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
SMILESC#CCn1cc(-c2cnc3c(Nc4ccc(C(N)=O)c(CC)c4)nccn23)c(C(F)(F)F)n1
InChIInChI=1S/C22H18F3N7O/c1-3-8-31-12-16(18(30-31)22(23,24)25)17-11-28-21-20(27-7-9-32(17)21)29-14-5-6-15(19(26)33)13(4-2)10-14/h1,5-7,9-12H,4,8H2,2H3,(H2,26,33)(H,27,29)
InChIKeyUJPOLYILHHVMHH-UHFFFAOYSA-N
MW453.43 g/mol
LogP3.65
Rot. Bonds6

About 2-ethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide

2-ethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide (PubChem CID 168861735) has the molecular formula C22H18F3N7O and a molecular weight of 453.43 g/mol. Its IUPAC name is 2-ethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide.

Molecular Properties

Compound Name2-ethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
PubChem CID168861735
Molecular FormulaC22H18F3N7O
Molecular Weight453.43 g/mol
Exact Mass453.15
IUPAC Name2-ethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
SMILESC#CCn1cc(-c2cnc3c(Nc4ccc(C(N)=O)c(CC)c4)nccn23)c(C(F)(F)F)n1
InChIInChI=1S/C22H18F3N7O/c1-3-8-31-12-16(18(30-31)22(23,24)25)17-11-28-21-20(27-7-9-32(17)21)29-14-5-6-15(19(26)33)13(4-2)10-14/h1,5-7,9-12H,4,8H2,2H3,(H2,26,33)(H,27,29)
InChIKeyUJPOLYILHHVMHH-UHFFFAOYSA-N
XLogP3.65
TPSA103.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.43
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-[1-(2-amino-2-oxoethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-methylbenzamide
CID 157024670
N-[2-[(3-aminocyclobutanecarbonyl)amino]ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
CID 168822295
2-ethyl-4-[[3-[1-(3-methylbut-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-propylbenzamide
CID 157025319
N-[2-(2-amino-2-methylpropoxy)ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
CID 157025456
N-[2-[[(1S,3S)-3-aminocyclopentanecarbonyl]amino]ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
CID 157025533
(3S)-3-amino-N-[2-[[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]pyrrolidine-1-carboxamide
CID 168822757
N-(5-aminopentyl)-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
CID 157025472
N-[3-[[(2R)-2-aminopropanoyl]amino]propyl]-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
CID 157025166
N-[2-[(2S)-2-aminopropoxy]ethyl]-2-ethyl-4-[[3-[1-prop-2-enyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
CID 157025405
N-[2-(azetidin-3-ylmethylamino)-2-oxoethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
CID 157025335
N-(azetidin-3-ylmethyl)-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
CID 157025062
(2S)-N-[2-[[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]pyrrolidine-2-carboxamide
CID 157025512

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide?
The IUPAC name of 2-ethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide (CID 168861735) is 2-ethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide.
What is the SMILES notation for 2-ethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide?
The canonical SMILES for 2-ethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide is C#CCn1cc(-c2cnc3c(Nc4ccc(C(N)=O)c(CC)c4)nccn23)c(C(F)(F)F)n1.
What is the InChIKey of 2-ethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide?
The InChIKey is UJPOLYILHHVMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N7O/c1-3-8-31-12-16(18(30-31)22(23,24)25)17-11-28-21-20(27-7-9-32(17)21)29-14-5-6-15(19(26)33)13(4-2)10-14/h1,5-7,9-12H,4,8H2,2H3,(H2,26,33)(H,27,29).
What are the key properties of 2-ethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide?
2-ethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide has a molecular weight of 453.43 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide is sourced from PubChem (CID 168861735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).