2-[3-[(5-chloro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone;1-[4-(1,1-difluoroethyl)-2-pyridinyl]-2-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;bis(2-[2,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(3-methylphenyl)ethanone);2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone

C102H89ClF8N14O5 — CID 162159867

IUPAC2-[3-[(5-chloro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone;1-[4-(1,1-difluoroethyl)-2-pyridinyl]-2-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;bis(2-[2,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(3-methylphenyl)ethanone);2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone
SMILESCN(c1cncnc1)c1cc(CC(=O)c2cc(C(C)(F)F)ccn2)ccc1F.Cc1cccc(C(=O)Cc2cc(N(C)c3cncnc3)c(F)cc2F)c1.Cc1cccc(C(=O)Cc2cc(N(C)c3cncnc3)c(F)cc2F)c1.Cc1cccc(C(=O)Cc2cccc(N(C)c3cncc(Cl)c3)c2)c1.Cc1cccc(C(=O)Cc2cccc(N(C)c3cncc(F)c3)c2)c1
InChIInChI=1S/C21H19ClN2O.C21H19FN2O.C20H17F3N4O.2C20H17F2N3O/c2*1-15-5-3-7-17(9-15)21(25)11-16-6-4-8-19(10-16)24(2)20-12-18(22)13-23-14-20;1-20(22,23)14-5-6-26-17(9-14)19(28)8-13-3-4-16(21)18(7-13)27(2)15-10-24-12-25-11-15;2*1-13-4-3-5-14(6-13)20(26)8-15-7-19(18(22)9-17(15)21)25(2)16-10-23-12-24-11-16/h2*3-10,12-14H,11H2,1-2H3;3-7,9-12H,8H2,1-2H3;2*3-7,9-12H,8H2,1-2H3
InChIKeyZMIGSRAJQCUYTJ-UHFFFAOYSA-N
MW1778.36 g/mol
LogP22.79
Rot. Bonds26

About 2-[3-[(5-chloro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone;1-[4-(1,1-difluoroethyl)-2-pyridinyl]-2-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;bis(2-[2,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(3-methylphenyl)ethanone);2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone

2-[3-[(5-chloro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone;1-[4-(1,1-difluoroethyl)-2-pyridinyl]-2-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;bis(2-[2,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(3-methylphenyl)ethanone);2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone (PubChem CID 162159867) has the molecular formula C102H89ClF8N14O5 and a molecular weight of 1778.36 g/mol. Its IUPAC name is 2-[3-[(5-chloro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone;1-[4-(1,1-difluoroethyl)-2-pyridinyl]-2-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;bis(2-[2,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(3-methylphenyl)ethanone);2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[3-[(5-chloro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone;1-[4-(1,1-difluoroethyl)-2-pyridinyl]-2-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;bis(2-[2,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(3-methylphenyl)ethanone);2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone
PubChem CID162159867
Molecular FormulaC102H89ClF8N14O5
Molecular Weight1778.36 g/mol
Exact Mass1776.67
IUPAC Name2-[3-[(5-chloro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone;1-[4-(1,1-difluoroethyl)-2-pyridinyl]-2-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;bis(2-[2,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(3-methylphenyl)ethanone);2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone
SMILESCN(c1cncnc1)c1cc(CC(=O)c2cc(C(C)(F)F)ccn2)ccc1F.Cc1cccc(C(=O)Cc2cc(N(C)c3cncnc3)c(F)cc2F)c1.Cc1cccc(C(=O)Cc2cc(N(C)c3cncnc3)c(F)cc2F)c1.Cc1cccc(C(=O)Cc2cccc(N(C)c3cncc(Cl)c3)c2)c1.Cc1cccc(C(=O)Cc2cccc(N(C)c3cncc(F)c3)c2)c1
InChIInChI=1S/C21H19ClN2O.C21H19FN2O.C20H17F3N4O.2C20H17F2N3O/c2*1-15-5-3-7-17(9-15)21(25)11-16-6-4-8-19(10-16)24(2)20-12-18(22)13-23-14-20;1-20(22,23)14-5-6-26-17(9-14)19(28)8-13-3-4-16(21)18(7-13)27(2)15-10-24-12-25-11-15;2*1-13-4-3-5-14(6-13)20(26)8-15-7-19(18(22)9-17(15)21)25(2)16-10-23-12-24-11-16/h2*3-10,12-14H,11H2,1-2H3;3-7,9-12H,8H2,1-2H3;2*3-7,9-12H,8H2,1-2H3
InChIKeyZMIGSRAJQCUYTJ-UHFFFAOYSA-N
XLogP22.79
TPSA217.56 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001778.36
LogP ≤ 522.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-chloro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone;1-[4-(1,1-difluoroethyl)-2-pyridinyl]-2-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;bis(2-[2,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(3-methylphenyl)ethanone);2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone?
The IUPAC name of 2-[3-[(5-chloro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone;1-[4-(1,1-difluoroethyl)-2-pyridinyl]-2-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;bis(2-[2,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(3-methylphenyl)ethanone);2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone (CID 162159867) is 2-[3-[(5-chloro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone;1-[4-(1,1-difluoroethyl)-2-pyridinyl]-2-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;bis(2-[2,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(3-methylphenyl)ethanone);2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone.
What is the SMILES notation for 2-[3-[(5-chloro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone;1-[4-(1,1-difluoroethyl)-2-pyridinyl]-2-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;bis(2-[2,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(3-methylphenyl)ethanone);2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone?
The canonical SMILES for 2-[3-[(5-chloro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone;1-[4-(1,1-difluoroethyl)-2-pyridinyl]-2-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;bis(2-[2,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(3-methylphenyl)ethanone);2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone is CN(c1cncnc1)c1cc(CC(=O)c2cc(C(C)(F)F)ccn2)ccc1F.Cc1cccc(C(=O)Cc2cc(N(C)c3cncnc3)c(F)cc2F)c1.Cc1cccc(C(=O)Cc2cc(N(C)c3cncnc3)c(F)cc2F)c1.Cc1cccc(C(=O)Cc2cccc(N(C)c3cncc(Cl)c3)c2)c1.Cc1cccc(C(=O)Cc2cccc(N(C)c3cncc(F)c3)c2)c1.
What is the InChIKey of 2-[3-[(5-chloro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone;1-[4-(1,1-difluoroethyl)-2-pyridinyl]-2-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;bis(2-[2,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(3-methylphenyl)ethanone);2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone?
The InChIKey is ZMIGSRAJQCUYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O.C21H19FN2O.C20H17F3N4O.2C20H17F2N3O/c2*1-15-5-3-7-17(9-15)21(25)11-16-6-4-8-19(10-16)24(2)20-12-18(22)13-23-14-20;1-20(22,23)14-5-6-26-17(9-14)19(28)8-13-3-4-16(21)18(7-13)27(2)15-10-24-12-25-11-15;2*1-13-4-3-5-14(6-13)20(26)8-15-7-19(18(22)9-17(15)21)25(2)16-10-23-12-24-11-16/h2*3-10,12-14H,11H2,1-2H3;3-7,9-12H,8H2,1-2H3;2*3-7,9-12H,8H2,1-2H3.
What are the key properties of 2-[3-[(5-chloro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone;1-[4-(1,1-difluoroethyl)-2-pyridinyl]-2-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;bis(2-[2,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(3-methylphenyl)ethanone);2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone?
2-[3-[(5-chloro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone;1-[4-(1,1-difluoroethyl)-2-pyridinyl]-2-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;bis(2-[2,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(3-methylphenyl)ethanone);2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone has a molecular weight of 1778.36 g/mol, XLogP of 22.79, 26 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-chloro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone;1-[4-(1,1-difluoroethyl)-2-pyridinyl]-2-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;bis(2-[2,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(3-methylphenyl)ethanone);2-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone is sourced from PubChem (CID 162159867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).