2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone

C57H50F6N12O3S — CID 123832572

IUPAC2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone
SMILESCN(c1cncnc1)c1cc(F)cc(C(=O)Cc2cc(C(C)(F)F)ccn2)c1.CN(c1cncnc1)c1cc(F)cc(C(=O)Cc2ccc(C(C)(F)F)cn2)c1.Cc1csc(CC(=O)c2cccc(N(C)c3cncnc3)c2)n1
InChIInChI=1S/2C20H17F3N4O.C17H16N4OS/c1-20(22,23)14-3-4-16(26-9-14)8-19(28)13-5-15(21)7-17(6-13)27(2)18-10-24-12-25-11-18;1-20(22,23)14-3-4-26-16(7-14)9-19(28)13-5-15(21)8-17(6-13)27(2)18-10-24-12-25-11-18;1-12-10-23-17(20-12)7-16(22)13-4-3-5-14(6-13)21(2)15-8-18-11-19-9-15/h3-7,9-12H,8H2,1-2H3;3-8,10-12H,9H2,1-2H3;3-6,8-11H,7H2,1-2H3
InChIKeyQGJHAFIXDDLOQT-UHFFFAOYSA-N
MW1097.16 g/mol
LogP12.07
Rot. Bonds17

About 2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone

2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone (PubChem CID 123832572) has the molecular formula C57H50F6N12O3S and a molecular weight of 1097.16 g/mol. Its IUPAC name is 2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone
PubChem CID123832572
Molecular FormulaC57H50F6N12O3S
Molecular Weight1097.16 g/mol
Exact Mass1096.38
IUPAC Name2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone
SMILESCN(c1cncnc1)c1cc(F)cc(C(=O)Cc2cc(C(C)(F)F)ccn2)c1.CN(c1cncnc1)c1cc(F)cc(C(=O)Cc2ccc(C(C)(F)F)cn2)c1.Cc1csc(CC(=O)c2cccc(N(C)c3cncnc3)c2)n1
InChIInChI=1S/2C20H17F3N4O.C17H16N4OS/c1-20(22,23)14-3-4-16(26-9-14)8-19(28)13-5-15(21)7-17(6-13)27(2)18-10-24-12-25-11-18;1-20(22,23)14-3-4-26-16(7-14)9-19(28)13-5-15(21)8-17(6-13)27(2)18-10-24-12-25-11-18;1-12-10-23-17(20-12)7-16(22)13-4-3-5-14(6-13)21(2)15-8-18-11-19-9-15/h3-7,9-12H,8H2,1-2H3;3-8,10-12H,9H2,1-2H3;3-6,8-11H,7H2,1-2H3
InChIKeyQGJHAFIXDDLOQT-UHFFFAOYSA-N
XLogP12.07
TPSA176.94 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.16
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[2-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
CID 58236675
1-(2,6-Difluorophenyl)-2-[3-[2-piperidin-1-yl-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone
CID 58236678
1-(2,6-Difluorophenyl)-2-[3-[2-ethyl-5-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone
CID 58236705
1-(2,6-Difluorophenyl)-2-[3-[2-(4-methylpiperazin-1-yl)-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone
CID 58236786
2-[3-[5-(2-Chloropyrimidin-4-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone
CID 58236867
1-[3-Fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-fluoro-4-methyl-1,3-thiazol-2-yl)ethanone
CID 58318752
1-[3-Fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 58318762
1-[3-Fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(1,3-thiazol-2-yl)ethanone
CID 58318765
1-[4-Fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 58318802
2-(4,5-Dimethyl-1,3-thiazol-2-yl)-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone
CID 58318811
N-[[5-[2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]acetyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-N-methylbenzamide
CID 58428530
N-{3-[5-(2-{[4-(1,4'-bipiperidin-1'-yl)-3-fluorophenyl]amino}-4-pyrimidinyl)-2-ethyl-1,3-thiazol-4-yl]phenyl}-2,6-difluorobenzamide
CID 67104813

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone?
The IUPAC name of 2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone (CID 123832572) is 2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone is CN(c1cncnc1)c1cc(F)cc(C(=O)Cc2cc(C(C)(F)F)ccn2)c1.CN(c1cncnc1)c1cc(F)cc(C(=O)Cc2ccc(C(C)(F)F)cn2)c1.Cc1csc(CC(=O)c2cccc(N(C)c3cncnc3)c2)n1.
What is the InChIKey of 2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone?
The InChIKey is QGJHAFIXDDLOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H17F3N4O.C17H16N4OS/c1-20(22,23)14-3-4-16(26-9-14)8-19(28)13-5-15(21)7-17(6-13)27(2)18-10-24-12-25-11-18;1-20(22,23)14-3-4-26-16(7-14)9-19(28)13-5-15(21)8-17(6-13)27(2)18-10-24-12-25-11-18;1-12-10-23-17(20-12)7-16(22)13-4-3-5-14(6-13)21(2)15-8-18-11-19-9-15/h3-7,9-12H,8H2,1-2H3;3-8,10-12H,9H2,1-2H3;3-6,8-11H,7H2,1-2H3.
What are the key properties of 2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone?
2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone has a molecular weight of 1097.16 g/mol, XLogP of 12.07, 17 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;2-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 123832572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).