2-[8-amino-3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)-2-methylphenyl]imidazo[1,2-a]pyrazin-6-yl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid

C22H21F5N4O5 — CID 166756576

IUPAC2-[8-amino-3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)-2-methylphenyl]imidazo[1,2-a]pyrazin-6-yl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(C)(O)C(F)F)cc1-c1cnc2c(N)nc(C3CC3C(=O)O)cn12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20F2N4O3.C2HF3O2/c1-9-3-4-10(20(2,29)19(21)22)5-11(9)15-7-24-17-16(23)25-14(8-26(15)17)12-6-13(12)18(27)28;3-2(4,5)1(6)7/h3-5,7-8,12-13,19,29H,6H2,1-2H3,(H2,23,25)(H,27,28);(H,6,7)
InChIKeyMKAXPYMCBIUQGR-UHFFFAOYSA-N
MW516.42 g/mol
LogP3.58
Rot. Bonds5

About 2-[8-amino-3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)-2-methylphenyl]imidazo[1,2-a]pyrazin-6-yl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid

2-[8-amino-3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)-2-methylphenyl]imidazo[1,2-a]pyrazin-6-yl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 166756576) has the molecular formula C22H21F5N4O5 and a molecular weight of 516.42 g/mol. Its IUPAC name is 2-[8-amino-3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)-2-methylphenyl]imidazo[1,2-a]pyrazin-6-yl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[8-amino-3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)-2-methylphenyl]imidazo[1,2-a]pyrazin-6-yl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID166756576
Molecular FormulaC22H21F5N4O5
Molecular Weight516.42 g/mol
Exact Mass516.14
IUPAC Name2-[8-amino-3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)-2-methylphenyl]imidazo[1,2-a]pyrazin-6-yl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(C)(O)C(F)F)cc1-c1cnc2c(N)nc(C3CC3C(=O)O)cn12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20F2N4O3.C2HF3O2/c1-9-3-4-10(20(2,29)19(21)22)5-11(9)15-7-24-17-16(23)25-14(8-26(15)17)12-6-13(12)18(27)28;3-2(4,5)1(6)7/h3-5,7-8,12-13,19,29H,6H2,1-2H3,(H2,23,25)(H,27,28);(H,6,7)
InChIKeyMKAXPYMCBIUQGR-UHFFFAOYSA-N
XLogP3.58
TPSA151.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.42
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[8-amino-3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)-2-methylphenyl]imidazo[1,2-a]pyrazin-6-yl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[3-[2-[[Cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-1-yl]acetic acid
CID 71222501
2-[1-[[2,4-Bis(trifluoromethyl)phenyl]methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 87314562
US10208047, Example 27
CID 121457543
6-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-7-yl]hexanoic acid
CID 70696402
2-[8-[2-[[Cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]acetic acid
CID 118715121
US10273222, Example 34
CID 90407340
US10273222, Example 84
CID 90407344
US10208047, Example 1
CID 121456181
US10208047, Example 22
CID 121461228
US10208047, Example 3
CID 121461229
US10208047, Example 4
CID 121461230
US10208047, Example 21
CID 121461231

Frequently Asked Questions

What is the IUPAC name of 2-[8-amino-3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)-2-methylphenyl]imidazo[1,2-a]pyrazin-6-yl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[8-amino-3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)-2-methylphenyl]imidazo[1,2-a]pyrazin-6-yl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 166756576) is 2-[8-amino-3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)-2-methylphenyl]imidazo[1,2-a]pyrazin-6-yl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[8-amino-3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)-2-methylphenyl]imidazo[1,2-a]pyrazin-6-yl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[8-amino-3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)-2-methylphenyl]imidazo[1,2-a]pyrazin-6-yl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1ccc(C(C)(O)C(F)F)cc1-c1cnc2c(N)nc(C3CC3C(=O)O)cn12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[8-amino-3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)-2-methylphenyl]imidazo[1,2-a]pyrazin-6-yl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is MKAXPYMCBIUQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O3.C2HF3O2/c1-9-3-4-10(20(2,29)19(21)22)5-11(9)15-7-24-17-16(23)25-14(8-26(15)17)12-6-13(12)18(27)28;3-2(4,5)1(6)7/h3-5,7-8,12-13,19,29H,6H2,1-2H3,(H2,23,25)(H,27,28);(H,6,7).
What are the key properties of 2-[8-amino-3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)-2-methylphenyl]imidazo[1,2-a]pyrazin-6-yl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
2-[8-amino-3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)-2-methylphenyl]imidazo[1,2-a]pyrazin-6-yl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 516.42 g/mol, XLogP of 3.58, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-amino-3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)-2-methylphenyl]imidazo[1,2-a]pyrazin-6-yl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166756576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).