N-[(2S)-2-[4-(3-ethenylimidazo[1,2-a]pyrazin-6-yl)-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide

C21H25F3N6O3 — CID 177367366

IUPACN-[(2S)-2-[4-(3-ethenylimidazo[1,2-a]pyrazin-6-yl)-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide
SMILESC=Cc1cnc2cnc(-c3c(COC)nn(C)c3O[C@@H](C)CN(CC)C(=O)C(F)(F)F)cn12
InChIInChI=1S/C21H25F3N6O3/c1-6-14-8-26-17-9-25-15(11-30(14)17)18-16(12-32-5)27-28(4)19(18)33-13(3)10-29(7-2)20(31)21(22,23)24/h6,8-9,11,13H,1,7,10,12H2,2-5H3/t13-/m0/s1
InChIKeyJWGBFBUBAQTNCS-ZDUSSCGKSA-N
MW466.46 g/mol
LogP3.10
Rot. Bonds9

About N-[(2S)-2-[4-(3-ethenylimidazo[1,2-a]pyrazin-6-yl)-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide

N-[(2S)-2-[4-(3-ethenylimidazo[1,2-a]pyrazin-6-yl)-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide (PubChem CID 177367366) has the molecular formula C21H25F3N6O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is N-[(2S)-2-[4-(3-ethenylimidazo[1,2-a]pyrazin-6-yl)-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(3-ethenylimidazo[1,2-a]pyrazin-6-yl)-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide
PubChem CID177367366
Molecular FormulaC21H25F3N6O3
Molecular Weight466.46 g/mol
Exact Mass466.19
IUPAC NameN-[(2S)-2-[4-(3-ethenylimidazo[1,2-a]pyrazin-6-yl)-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide
SMILESC=Cc1cnc2cnc(-c3c(COC)nn(C)c3O[C@@H](C)CN(CC)C(=O)C(F)(F)F)cn12
InChIInChI=1S/C21H25F3N6O3/c1-6-14-8-26-17-9-25-15(11-30(14)17)18-16(12-32-5)27-28(4)19(18)33-13(3)10-29(7-2)20(31)21(22,23)24/h6,8-9,11,13H,1,7,10,12H2,2-5H3/t13-/m0/s1
InChIKeyJWGBFBUBAQTNCS-ZDUSSCGKSA-N
XLogP3.10
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-({(3S)-1-[(3,3-difluorocyclobutyl)carbonyl]pyr-rolidin-3-yl}oxy)-9-ethyl-8-(6-methoxypyridin-3-yl)-9H-purine
CID 90166699
tert-butyl (3S)-3-({8-[6-(difluoromethoxy)pyridin-3-yl]-9-ethyl-9H-purin-6-yl}oxy)pyrrolidine-1-carboxylate
CID 90166410
6-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]oxy}-8-[6-(difluoromethoxy)pyridin-3-yl]-9-ethyl-9H-purine
CID 90166649
(S)-1-(3-((8-(6-methoxy-5-(trifluoromethyl)pyridin-3-yl)-9-methyl-9H-purin-6-yl)oxy)pyrrolidin-1-yl)propan-1-one
CID 90166677
US11691963, Example I-127
CID 157041891
US11691963, Example I-126
CID 157042171
8-(6-methoxypyridin-3-yl)-9-methyl-6-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}-9H-purine
CID 90166685
9-ethyl-8-(6-methoxypyridin-3-yl)-6-{[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]oxy}-9H-purine
CID 90166702
6-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]oxy}-9-ethyl-8-(2-methoxypyridin-4-yl)-9H-purine
CID 90166860
8-(2-Methoxy-4-pyridinyl)-6-methyl-2-[(2-methylpyrazol-3-yl)oxymethyl]imidazo[1,2-c]pyrimidin-5-one
CID 134810463
8-(1,5-Dimethylpyrazol-4-yl)-6-methyl-2-(phenoxymethyl)imidazo[1,2-c]pyrimidin-5-one
CID 134809847
5-[5-(1-Fluoroethoxy)-1,4-dimethylpyrazol-3-yl]-2,6,8-trimethylimidazo[1,2-a]pyridine
CID 20677237

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(3-ethenylimidazo[1,2-a]pyrazin-6-yl)-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2S)-2-[4-(3-ethenylimidazo[1,2-a]pyrazin-6-yl)-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide (CID 177367366) is N-[(2S)-2-[4-(3-ethenylimidazo[1,2-a]pyrazin-6-yl)-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2S)-2-[4-(3-ethenylimidazo[1,2-a]pyrazin-6-yl)-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2S)-2-[4-(3-ethenylimidazo[1,2-a]pyrazin-6-yl)-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide is C=Cc1cnc2cnc(-c3c(COC)nn(C)c3O[C@@H](C)CN(CC)C(=O)C(F)(F)F)cn12.
What is the InChIKey of N-[(2S)-2-[4-(3-ethenylimidazo[1,2-a]pyrazin-6-yl)-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide?
The InChIKey is JWGBFBUBAQTNCS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25F3N6O3/c1-6-14-8-26-17-9-25-15(11-30(14)17)18-16(12-32-5)27-28(4)19(18)33-13(3)10-29(7-2)20(31)21(22,23)24/h6,8-9,11,13H,1,7,10,12H2,2-5H3/t13-/m0/s1.
What are the key properties of N-[(2S)-2-[4-(3-ethenylimidazo[1,2-a]pyrazin-6-yl)-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide?
N-[(2S)-2-[4-(3-ethenylimidazo[1,2-a]pyrazin-6-yl)-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide has a molecular weight of 466.46 g/mol, XLogP of 3.10, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(3-ethenylimidazo[1,2-a]pyrazin-6-yl)-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide is sourced from PubChem (CID 177367366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).