2-(3-amino-2,4-difluorophenyl)-1-[3-(trifluoromethyl)phenyl]ethanone;2-(2,4-difluoro-3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;2,2,2-trifluoroacetic acid

C79H60F19N11O7 — CID 159350420

IUPAC2-(3-amino-2,4-difluorophenyl)-1-[3-(trifluoromethyl)phenyl]ethanone;2-(2,4-difluoro-3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;2,2,2-trifluoroacetic acid
SMILESCc1c(F)ccc(CC(=O)c2cccc(C(F)(F)F)c2)c1F.Fc1ncccc1-c1ncnc2c1ncn2C1CCCCO1.Nc1c(F)ccc(CC(=O)c2cccc(C(F)(F)F)c2)c1F.O=C(Cc1ccc(F)c(Cc2ncccc2-c2ncnc3c2ncn3C2CCCCO2)c1F)c1cccc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H24F5N5O2.C16H11F5O.C15H10F5NO.C15H14FN5O.C2HF3O2/c32-23-10-9-19(14-25(42)18-5-3-6-20(13-18)31(34,35)36)27(33)22(23)15-24-21(7-4-11-37-24)28-29-30(39-16-38-28)41(17-40-29)26-8-1-2-12-43-26;1-9-13(17)6-5-11(15(9)18)8-14(22)10-3-2-4-12(7-10)16(19,20)21;16-11-5-4-9(13(17)14(11)21)7-12(22)8-2-1-3-10(6-8)15(18,19)20;16-14-10(4-3-6-17-14)12-13-15(19-8-18-12)21(9-20-13)11-5-1-2-7-22-11;3-2(4,5)1(6)7/h3-7,9-11,13,16-17,26H,1-2,8,12,14-15H2;2-7H,8H2,1H3;1-6H,7,21H2;3-4,6,8-9,11H,1-2,5,7H2;(H,6,7)
InChIKeyHQMNFFIUWZHJTD-UHFFFAOYSA-N
MW1636.38 g/mol
LogP18.97
Rot. Bonds15

About 2-(3-amino-2,4-difluorophenyl)-1-[3-(trifluoromethyl)phenyl]ethanone;2-(2,4-difluoro-3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;2,2,2-trifluoroacetic acid

2-(3-amino-2,4-difluorophenyl)-1-[3-(trifluoromethyl)phenyl]ethanone;2-(2,4-difluoro-3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;2,2,2-trifluoroacetic acid (PubChem CID 159350420) has the molecular formula C79H60F19N11O7 and a molecular weight of 1636.38 g/mol. Its IUPAC name is 2-(3-amino-2,4-difluorophenyl)-1-[3-(trifluoromethyl)phenyl]ethanone;2-(2,4-difluoro-3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(3-amino-2,4-difluorophenyl)-1-[3-(trifluoromethyl)phenyl]ethanone;2-(2,4-difluoro-3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;2,2,2-trifluoroacetic acid
PubChem CID159350420
Molecular FormulaC79H60F19N11O7
Molecular Weight1636.38 g/mol
Exact Mass1635.44
IUPAC Name2-(3-amino-2,4-difluorophenyl)-1-[3-(trifluoromethyl)phenyl]ethanone;2-(2,4-difluoro-3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;2,2,2-trifluoroacetic acid
SMILESCc1c(F)ccc(CC(=O)c2cccc(C(F)(F)F)c2)c1F.Fc1ncccc1-c1ncnc2c1ncn2C1CCCCO1.Nc1c(F)ccc(CC(=O)c2cccc(C(F)(F)F)c2)c1F.O=C(Cc1ccc(F)c(Cc2ncccc2-c2ncnc3c2ncn3C2CCCCO2)c1F)c1cccc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H24F5N5O2.C16H11F5O.C15H10F5NO.C15H14FN5O.C2HF3O2/c32-23-10-9-19(14-25(42)18-5-3-6-20(13-18)31(34,35)36)27(33)22(23)15-24-21(7-4-11-37-24)28-29-30(39-16-38-28)41(17-40-29)26-8-1-2-12-43-26;1-9-13(17)6-5-11(15(9)18)8-14(22)10-3-2-4-12(7-10)16(19,20)21;16-11-5-4-9(13(17)14(11)21)7-12(22)8-2-1-3-10(6-8)15(18,19)20;16-14-10(4-3-6-17-14)12-13-15(19-8-18-12)21(9-20-13)11-5-1-2-7-22-11;3-2(4,5)1(6)7/h3-7,9-11,13,16-17,26H,1-2,8,12,14-15H2;2-7H,8H2,1H3;1-6H,7,21H2;3-4,6,8-9,11H,1-2,5,7H2;(H,6,7)
InChIKeyHQMNFFIUWZHJTD-UHFFFAOYSA-N
XLogP18.97
TPSA245.97 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001636.38
LogP ≤ 518.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(3-amino-2,4-difluorophenyl)-1-[3-(trifluoromethyl)phenyl]ethanone;2-(2,4-difluoro-3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]pyridin-2-yl]amino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 130321694
N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-methylbenzamide
CID 130321752
N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]pyridin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 130321766
N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)benzamide
CID 130321768
N-[4-methyl-3-[8-[(3R)-3-[[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-2-yl]methyl]morpholin-4-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 130425569
N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]pyridin-2-yl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 137353614
2-(3-amino-2,4-difluorophenyl)-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;tert-butyl 2-[2,6-difluoro-3-[2-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]acetate;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-7H-purine;oxane;oxolane
CID 158675392
2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;methane;hydrochloride
CID 159495384
2-(3-Amino-2,4-difluorophenyl)-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;tert-butyl 2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2,6-difluorophenyl]acetate;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;oxolane
CID 159854101
Tert-butyl 4-[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]benzoyl]piperazine-1-carboxylate;[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]phenyl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetaldehyde
CID 159878735
2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;methane;hydrochloride
CID 160441321
1-[3-[[3-(6-Anilinopyrimidin-4-yl)imidazo[4,5-c]pyridin-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone
CID 160753056

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2,4-difluorophenyl)-1-[3-(trifluoromethyl)phenyl]ethanone;2-(2,4-difluoro-3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(3-amino-2,4-difluorophenyl)-1-[3-(trifluoromethyl)phenyl]ethanone;2-(2,4-difluoro-3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;2,2,2-trifluoroacetic acid (CID 159350420) is 2-(3-amino-2,4-difluorophenyl)-1-[3-(trifluoromethyl)phenyl]ethanone;2-(2,4-difluoro-3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(3-amino-2,4-difluorophenyl)-1-[3-(trifluoromethyl)phenyl]ethanone;2-(2,4-difluoro-3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(3-amino-2,4-difluorophenyl)-1-[3-(trifluoromethyl)phenyl]ethanone;2-(2,4-difluoro-3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;2,2,2-trifluoroacetic acid is Cc1c(F)ccc(CC(=O)c2cccc(C(F)(F)F)c2)c1F.Fc1ncccc1-c1ncnc2c1ncn2C1CCCCO1.Nc1c(F)ccc(CC(=O)c2cccc(C(F)(F)F)c2)c1F.O=C(Cc1ccc(F)c(Cc2ncccc2-c2ncnc3c2ncn3C2CCCCO2)c1F)c1cccc(C(F)(F)F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(3-amino-2,4-difluorophenyl)-1-[3-(trifluoromethyl)phenyl]ethanone;2-(2,4-difluoro-3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;2,2,2-trifluoroacetic acid?
The InChIKey is HQMNFFIUWZHJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F5N5O2.C16H11F5O.C15H10F5NO.C15H14FN5O.C2HF3O2/c32-23-10-9-19(14-25(42)18-5-3-6-20(13-18)31(34,35)36)27(33)22(23)15-24-21(7-4-11-37-24)28-29-30(39-16-38-28)41(17-40-29)26-8-1-2-12-43-26;1-9-13(17)6-5-11(15(9)18)8-14(22)10-3-2-4-12(7-10)16(19,20)21;16-11-5-4-9(13(17)14(11)21)7-12(22)8-2-1-3-10(6-8)15(18,19)20;16-14-10(4-3-6-17-14)12-13-15(19-8-18-12)21(9-20-13)11-5-1-2-7-22-11;3-2(4,5)1(6)7/h3-7,9-11,13,16-17,26H,1-2,8,12,14-15H2;2-7H,8H2,1H3;1-6H,7,21H2;3-4,6,8-9,11H,1-2,5,7H2;(H,6,7).
What are the key properties of 2-(3-amino-2,4-difluorophenyl)-1-[3-(trifluoromethyl)phenyl]ethanone;2-(2,4-difluoro-3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;2,2,2-trifluoroacetic acid?
2-(3-amino-2,4-difluorophenyl)-1-[3-(trifluoromethyl)phenyl]ethanone;2-(2,4-difluoro-3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;2,2,2-trifluoroacetic acid has a molecular weight of 1636.38 g/mol, XLogP of 18.97, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2,4-difluorophenyl)-1-[3-(trifluoromethyl)phenyl]ethanone;2-(2,4-difluoro-3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone;2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159350420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).