bis(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)

C102H89Cl2F7N14O5 — CID 157296901

IUPACbis(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)
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(Cl)c3)c2)c1
InChIInChI=1S/2C21H19ClN2O.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
InChIKeyBBLJGGXOQUFSPQ-UHFFFAOYSA-N
MW1794.82 g/mol
LogP23.30
Rot. Bonds26

About bis(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)

bis(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) (PubChem CID 157296901) has the molecular formula C102H89Cl2F7N14O5 and a molecular weight of 1794.82 g/mol. Its IUPAC name is bis(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).

Molecular Properties

Compound Namebis(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)
PubChem CID157296901
Molecular FormulaC102H89Cl2F7N14O5
Molecular Weight1794.82 g/mol
Exact Mass1792.64
IUPAC Namebis(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)
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(Cl)c3)c2)c1
InChIInChI=1S/2C21H19ClN2O.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
InChIKeyBBLJGGXOQUFSPQ-UHFFFAOYSA-N
XLogP23.30
TPSA217.56 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001794.82
LogP ≤ 523.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze bis(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) with MolForge

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Related Compounds

2-chloro-N-[2-[[6-(4-propylpiperazine-1-carbonyl)-3-pyridinyl]amino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 59652693
(2-chloro-4-(5-chloropyridin-3-yl)-5-((trans-4-methylcyclohexyl)methyl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl)(3-fluoropyridin-2-yl)methanone
CID 118511904
N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;6-(1,1-difluoroethyl)-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;methane;3-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide
CID 157060273
(4-Chloro-3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(4-fluoro-3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(2-methyl-4-pyridinyl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(4-methyl-2-pyridinyl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;bis(4-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine);2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine;[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;2-[2-(trifluoromethyl)phenyl]-1-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 157273685
(2-Amino-3-pyridinyl)-[6-[3-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-chloro-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[3-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone
CID 157302654
N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;6-(1,1-difluoroethyl)-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;3-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide
CID 157448959
4-chloro-2-(5-chloro-2-fluorophenyl)-1,8-naphthyridine;4-chloro-2-(2-fluoro-5-methylphenyl)-1,8-naphthyridine;2-(5-chloro-2-fluorophenyl)-1H-1,8-naphthyridin-4-one;4-chloro-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,8-naphthyridine;4-chloro-2-methyl-1,8-naphthyridine;4-chloro-2-(6-methyl-2-pyridinyl)-1,8-naphthyridine;2-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-1,8-naphthyridin-4-one;bis(2-methyl-1H-1,8-naphthyridin-4-one);2-(6-methyl-2-pyridinyl)-1H-1,8-naphthyridin-4-one
CID 157513705
(2-amino-5-chloro-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-5-chloro-3-pyridinyl)-[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(3S,5R)-3-(2-methylpropyl)-5-propylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(3S,5S)-3-(2-methylpropyl)-5-propylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen
CID 157708044
(4-Chloro-3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(4-fluoro-3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;bis((3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone);(2-methyl-4-pyridinyl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(4-methyl-2-pyridinyl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine;[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;2-[2-(trifluoromethyl)phenyl]-1-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 157756266
5-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide;5-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide
CID 157761285
2-[6-Chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzamide;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one;7-(5-cyclopropyl-2-fluorophenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 157767717
1-(3-Ethynylphenyl)-2-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]ethanone;1-(3-fluoro-6-methyl-2-pyridinyl)-2-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;2-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(3-methylphenyl)ethanone;2-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(5-methyl-2-pyridinyl)ethanone;1-(3-methylphenyl)-2-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]ethanone
CID 157944523

Frequently Asked Questions

What is the IUPAC name of bis(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)?
The IUPAC name of bis(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) (CID 157296901) is bis(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).
What is the SMILES notation for bis(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)?
The canonical SMILES for bis(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) 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(Cl)c3)c2)c1.
What is the InChIKey of bis(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)?
The InChIKey is BBLJGGXOQUFSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H19ClN2O.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 bis(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)?
bis(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) has a molecular weight of 1794.82 g/mol, XLogP of 23.30, 26 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis(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) is sourced from PubChem (CID 157296901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).