2-[5-(5-amino-2-methylphenyl)pyrazin-2-yl]-1-(2,6-difluorophenyl)ethanone;2-(5-bromopyrazin-2-yl)-1-(2,6-difluorophenyl)ethanone;1-(2,6-difluorophenyl)-2-[5-(5-iodo-2-methylphenyl)pyrazin-2-yl]ethanone;1-(2,6-difluorophenyl)-2-[5-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]pyrazin-2-yl]ethanone;3-ethynylpyridine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C96H77BBrF8IN12O6 — CID 159451302

IUPAC2-[5-(5-amino-2-methylphenyl)pyrazin-2-yl]-1-(2,6-difluorophenyl)ethanone;2-(5-bromopyrazin-2-yl)-1-(2,6-difluorophenyl)ethanone;1-(2,6-difluorophenyl)-2-[5-(5-iodo-2-methylphenyl)pyrazin-2-yl]ethanone;1-(2,6-difluorophenyl)-2-[5-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]pyrazin-2-yl]ethanone;3-ethynylpyridine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESC#Cc1cccnc1.Cc1ccc(C#Cc2cccnc2)cc1-c1cnc(CC(=O)c2c(F)cccc2F)cn1.Cc1ccc(I)cc1-c1cnc(CC(=O)c2c(F)cccc2F)cn1.Cc1ccc(N)cc1-c1cnc(CC(=O)c2c(F)cccc2F)cn1.Cc1ccc(N)cc1B1OC(C)(C)C(C)(C)O1.O=C(Cc1cnc(Br)cn1)c1c(F)cccc1F
InChIInChI=1S/C26H17F2N3O.C19H13F2IN2O.C19H15F2N3O.C13H20BNO2.C12H7BrF2N2O.C7H5N/c1-17-7-8-18(9-10-19-4-3-11-29-14-19)12-21(17)24-16-30-20(15-31-24)13-25(32)26-22(27)5-2-6-23(26)28;2*1-11-5-6-12(22)7-14(11)17-10-23-13(9-24-17)8-18(25)19-15(20)3-2-4-16(19)21;1-9-6-7-10(15)8-11(9)14-16-12(2,3)13(4,5)17-14;13-11-6-16-7(5-17-11)4-10(18)12-8(14)2-1-3-9(12)15;1-2-7-4-3-5-8-6-7/h2-8,11-12,14-16H,13H2,1H3;2-7,9-10H,8H2,1H3;2-7,9-10H,8,22H2,1H3;6-8H,15H2,1-5H3;1-3,5-6H,4H2;1,3-6H
InChIKeyLTKIKQZCSXVVND-UHFFFAOYSA-N
MW1864.35 g/mol
LogP19.33
Rot. Bonds16

About 2-[5-(5-amino-2-methylphenyl)pyrazin-2-yl]-1-(2,6-difluorophenyl)ethanone;2-(5-bromopyrazin-2-yl)-1-(2,6-difluorophenyl)ethanone;1-(2,6-difluorophenyl)-2-[5-(5-iodo-2-methylphenyl)pyrazin-2-yl]ethanone;1-(2,6-difluorophenyl)-2-[5-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]pyrazin-2-yl]ethanone;3-ethynylpyridine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

2-[5-(5-amino-2-methylphenyl)pyrazin-2-yl]-1-(2,6-difluorophenyl)ethanone;2-(5-bromopyrazin-2-yl)-1-(2,6-difluorophenyl)ethanone;1-(2,6-difluorophenyl)-2-[5-(5-iodo-2-methylphenyl)pyrazin-2-yl]ethanone;1-(2,6-difluorophenyl)-2-[5-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]pyrazin-2-yl]ethanone;3-ethynylpyridine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 159451302) has the molecular formula C96H77BBrF8IN12O6 and a molecular weight of 1864.35 g/mol. Its IUPAC name is 2-[5-(5-amino-2-methylphenyl)pyrazin-2-yl]-1-(2,6-difluorophenyl)ethanone;2-(5-bromopyrazin-2-yl)-1-(2,6-difluorophenyl)ethanone;1-(2,6-difluorophenyl)-2-[5-(5-iodo-2-methylphenyl)pyrazin-2-yl]ethanone;1-(2,6-difluorophenyl)-2-[5-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]pyrazin-2-yl]ethanone;3-ethynylpyridine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name2-[5-(5-amino-2-methylphenyl)pyrazin-2-yl]-1-(2,6-difluorophenyl)ethanone;2-(5-bromopyrazin-2-yl)-1-(2,6-difluorophenyl)ethanone;1-(2,6-difluorophenyl)-2-[5-(5-iodo-2-methylphenyl)pyrazin-2-yl]ethanone;1-(2,6-difluorophenyl)-2-[5-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]pyrazin-2-yl]ethanone;3-ethynylpyridine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID159451302
Molecular FormulaC96H77BBrF8IN12O6
Molecular Weight1864.35 g/mol
Exact Mass1862.43
IUPAC Name2-[5-(5-amino-2-methylphenyl)pyrazin-2-yl]-1-(2,6-difluorophenyl)ethanone;2-(5-bromopyrazin-2-yl)-1-(2,6-difluorophenyl)ethanone;1-(2,6-difluorophenyl)-2-[5-(5-iodo-2-methylphenyl)pyrazin-2-yl]ethanone;1-(2,6-difluorophenyl)-2-[5-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]pyrazin-2-yl]ethanone;3-ethynylpyridine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESC#Cc1cccnc1.Cc1ccc(C#Cc2cccnc2)cc1-c1cnc(CC(=O)c2c(F)cccc2F)cn1.Cc1ccc(I)cc1-c1cnc(CC(=O)c2c(F)cccc2F)cn1.Cc1ccc(N)cc1-c1cnc(CC(=O)c2c(F)cccc2F)cn1.Cc1ccc(N)cc1B1OC(C)(C)C(C)(C)O1.O=C(Cc1cnc(Br)cn1)c1c(F)cccc1F
InChIInChI=1S/C26H17F2N3O.C19H13F2IN2O.C19H15F2N3O.C13H20BNO2.C12H7BrF2N2O.C7H5N/c1-17-7-8-18(9-10-19-4-3-11-29-14-19)12-21(17)24-16-30-20(15-31-24)13-25(32)26-22(27)5-2-6-23(26)28;2*1-11-5-6-12(22)7-14(11)17-10-23-13(9-24-17)8-18(25)19-15(20)3-2-4-16(19)21;1-9-6-7-10(15)8-11(9)14-16-12(2,3)13(4,5)17-14;13-11-6-16-7(5-17-11)4-10(18)12-8(14)2-1-3-9(12)15;1-2-7-4-3-5-8-6-7/h2-8,11-12,14-16H,13H2,1H3;2-7,9-10H,8H2,1H3;2-7,9-10H,8,22H2,1H3;6-8H,15H2,1-5H3;1-3,5-6H,4H2;1,3-6H
InChIKeyLTKIKQZCSXVVND-UHFFFAOYSA-N
XLogP19.33
TPSA267.68 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001864.35
LogP ≤ 519.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[5-(5-amino-2-methylphenyl)pyrazin-2-yl]-1-(2,6-difluorophenyl)ethanone;2-(5-bromopyrazin-2-yl)-1-(2,6-difluorophenyl)ethanone;1-(2,6-difluorophenyl)-2-[5-(5-iodo-2-methylphenyl)pyrazin-2-yl]ethanone;1-(2,6-difluorophenyl)-2-[5-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]pyrazin-2-yl]ethanone;3-ethynylpyridine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-amino-2-methylphenyl)pyrazin-2-yl]-1-(2,6-difluorophenyl)ethanone;2-(5-bromopyrazin-2-yl)-1-(2,6-difluorophenyl)ethanone;1-(2,6-difluorophenyl)-2-[5-(5-iodo-2-methylphenyl)pyrazin-2-yl]ethanone;1-(2,6-difluorophenyl)-2-[5-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]pyrazin-2-yl]ethanone;3-ethynylpyridine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 2-[5-(5-amino-2-methylphenyl)pyrazin-2-yl]-1-(2,6-difluorophenyl)ethanone;2-(5-bromopyrazin-2-yl)-1-(2,6-difluorophenyl)ethanone;1-(2,6-difluorophenyl)-2-[5-(5-iodo-2-methylphenyl)pyrazin-2-yl]ethanone;1-(2,6-difluorophenyl)-2-[5-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]pyrazin-2-yl]ethanone;3-ethynylpyridine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 159451302) is 2-[5-(5-amino-2-methylphenyl)pyrazin-2-yl]-1-(2,6-difluorophenyl)ethanone;2-(5-bromopyrazin-2-yl)-1-(2,6-difluorophenyl)ethanone;1-(2,6-difluorophenyl)-2-[5-(5-iodo-2-methylphenyl)pyrazin-2-yl]ethanone;1-(2,6-difluorophenyl)-2-[5-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]pyrazin-2-yl]ethanone;3-ethynylpyridine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 2-[5-(5-amino-2-methylphenyl)pyrazin-2-yl]-1-(2,6-difluorophenyl)ethanone;2-(5-bromopyrazin-2-yl)-1-(2,6-difluorophenyl)ethanone;1-(2,6-difluorophenyl)-2-[5-(5-iodo-2-methylphenyl)pyrazin-2-yl]ethanone;1-(2,6-difluorophenyl)-2-[5-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]pyrazin-2-yl]ethanone;3-ethynylpyridine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 2-[5-(5-amino-2-methylphenyl)pyrazin-2-yl]-1-(2,6-difluorophenyl)ethanone;2-(5-bromopyrazin-2-yl)-1-(2,6-difluorophenyl)ethanone;1-(2,6-difluorophenyl)-2-[5-(5-iodo-2-methylphenyl)pyrazin-2-yl]ethanone;1-(2,6-difluorophenyl)-2-[5-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]pyrazin-2-yl]ethanone;3-ethynylpyridine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is C#Cc1cccnc1.Cc1ccc(C#Cc2cccnc2)cc1-c1cnc(CC(=O)c2c(F)cccc2F)cn1.Cc1ccc(I)cc1-c1cnc(CC(=O)c2c(F)cccc2F)cn1.Cc1ccc(N)cc1-c1cnc(CC(=O)c2c(F)cccc2F)cn1.Cc1ccc(N)cc1B1OC(C)(C)C(C)(C)O1.O=C(Cc1cnc(Br)cn1)c1c(F)cccc1F.
What is the InChIKey of 2-[5-(5-amino-2-methylphenyl)pyrazin-2-yl]-1-(2,6-difluorophenyl)ethanone;2-(5-bromopyrazin-2-yl)-1-(2,6-difluorophenyl)ethanone;1-(2,6-difluorophenyl)-2-[5-(5-iodo-2-methylphenyl)pyrazin-2-yl]ethanone;1-(2,6-difluorophenyl)-2-[5-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]pyrazin-2-yl]ethanone;3-ethynylpyridine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is LTKIKQZCSXVVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F2N3O.C19H13F2IN2O.C19H15F2N3O.C13H20BNO2.C12H7BrF2N2O.C7H5N/c1-17-7-8-18(9-10-19-4-3-11-29-14-19)12-21(17)24-16-30-20(15-31-24)13-25(32)26-22(27)5-2-6-23(26)28;2*1-11-5-6-12(22)7-14(11)17-10-23-13(9-24-17)8-18(25)19-15(20)3-2-4-16(19)21;1-9-6-7-10(15)8-11(9)14-16-12(2,3)13(4,5)17-14;13-11-6-16-7(5-17-11)4-10(18)12-8(14)2-1-3-9(12)15;1-2-7-4-3-5-8-6-7/h2-8,11-12,14-16H,13H2,1H3;2-7,9-10H,8H2,1H3;2-7,9-10H,8,22H2,1H3;6-8H,15H2,1-5H3;1-3,5-6H,4H2;1,3-6H.
What are the key properties of 2-[5-(5-amino-2-methylphenyl)pyrazin-2-yl]-1-(2,6-difluorophenyl)ethanone;2-(5-bromopyrazin-2-yl)-1-(2,6-difluorophenyl)ethanone;1-(2,6-difluorophenyl)-2-[5-(5-iodo-2-methylphenyl)pyrazin-2-yl]ethanone;1-(2,6-difluorophenyl)-2-[5-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]pyrazin-2-yl]ethanone;3-ethynylpyridine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
2-[5-(5-amino-2-methylphenyl)pyrazin-2-yl]-1-(2,6-difluorophenyl)ethanone;2-(5-bromopyrazin-2-yl)-1-(2,6-difluorophenyl)ethanone;1-(2,6-difluorophenyl)-2-[5-(5-iodo-2-methylphenyl)pyrazin-2-yl]ethanone;1-(2,6-difluorophenyl)-2-[5-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]pyrazin-2-yl]ethanone;3-ethynylpyridine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 1864.35 g/mol, XLogP of 19.33, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-amino-2-methylphenyl)pyrazin-2-yl]-1-(2,6-difluorophenyl)ethanone;2-(5-bromopyrazin-2-yl)-1-(2,6-difluorophenyl)ethanone;1-(2,6-difluorophenyl)-2-[5-(5-iodo-2-methylphenyl)pyrazin-2-yl]ethanone;1-(2,6-difluorophenyl)-2-[5-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]pyrazin-2-yl]ethanone;3-ethynylpyridine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 159451302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).