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

C67H54ClF10N13O3 — CID 159495384

IUPAC2-[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
SMILESC.Cc1cnn(-c2cc(C(=O)Cc3ccc(F)c(Cc4ncccc4-c4ncnc5c4N=CC5)c3F)cc(C(F)(F)F)c2)c1.Cc1cnn(-c2cc(C(=O)Cc3ccc(F)c(Cc4ncccc4-c4ncnc5c4ncn5C4CCCCO4)c3F)cc(C(F)(F)F)c2)c1.Cl
InChIInChI=1S/C35H28F5N7O2.C31H21F5N6O.CH4.ClH/c1-20-16-45-47(17-20)24-12-22(11-23(14-24)35(38,39)40)29(48)13-21-7-8-27(36)26(31(21)37)15-28-25(5-4-9-41-28)32-33-34(43-18-42-32)46(19-44-33)30-6-2-3-10-49-30;1-17-14-41-42(15-17)21-10-19(9-20(12-21)31(34,35)36)27(43)11-18-4-5-24(32)23(28(18)33)13-26-22(3-2-7-37-26)29-30-25(6-8-38-30)39-16-40-29;;/h4-5,7-9,11-12,14,16-19,30H,2-3,6,10,13,15H2,1H3;2-5,7-10,12,14-16H,6,11,13H2,1H3;1H4;1H
InChIKeyKMXRDNAZENEQHS-UHFFFAOYSA-N
MW1314.69 g/mol
LogP15.06
Rot. Bonds15

About 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

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 (PubChem CID 159495384) has the molecular formula C67H54ClF10N13O3 and a molecular weight of 1314.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID159495384
Molecular FormulaC67H54ClF10N13O3
Molecular Weight1314.69 g/mol
Exact Mass1313.40
IUPAC Name2-[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
SMILESC.Cc1cnn(-c2cc(C(=O)Cc3ccc(F)c(Cc4ncccc4-c4ncnc5c4N=CC5)c3F)cc(C(F)(F)F)c2)c1.Cc1cnn(-c2cc(C(=O)Cc3ccc(F)c(Cc4ncccc4-c4ncnc5c4ncn5C4CCCCO4)c3F)cc(C(F)(F)F)c2)c1.Cl
InChIInChI=1S/C35H28F5N7O2.C31H21F5N6O.CH4.ClH/c1-20-16-45-47(17-20)24-12-22(11-23(14-24)35(38,39)40)29(48)13-21-7-8-27(36)26(31(21)37)15-28-25(5-4-9-41-28)32-33-34(43-18-42-32)46(19-44-33)30-6-2-3-10-49-30;1-17-14-41-42(15-17)21-10-19(9-20(12-21)31(34,35)36)27(43)11-18-4-5-24(32)23(28(18)33)13-26-22(3-2-7-37-26)29-30-25(6-8-38-30)39-16-40-29;;/h4-5,7-9,11-12,14,16-19,30H,2-3,6,10,13,15H2,1H3;2-5,7-10,12,14-16H,6,11,13H2,1H3;1H4;1H
InChIKeyKMXRDNAZENEQHS-UHFFFAOYSA-N
XLogP15.06
TPSA186.53 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001314.69
LogP ≤ 515.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 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 with MolForge

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Related Compounds

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-[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-[6-[3-[1-[(1,3-Dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone
CID 147623077
[3-(6,8-Difluoroimidazo[1,2-a]pyridin-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(3-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 153568705
1-[1-(2,2-Dimethylpropyl)-6-fluoro-5-(2-methylpyrimidin-5-yl)indazol-3-yl]ethanone;1-[1-(2,2-dimethylpropyl)-2-fluoro-5-(2-methylpyrimidin-5-yl)indol-3-yl]ethanone;1-[1-(2,2-dimethylpropyl)-6-fluoro-5-(2-methylpyrimidin-5-yl)indol-3-yl]ethanone;1-[1-(2,2-dimethylpropyl)-2-methyl-5-(2-methylpyrimidin-5-yl)indol-3-yl]ethanone;1-[1-(2,2-dimethylpropyl)-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-3-yl]-2,2,2-trifluoroethanone
CID 157553292
Bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);dihydrochloride
CID 157627728
3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyrazin-3-yl]ethynyl]phenyl]-5-(trifluoromethyl)benzamide;bis(N-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyrazin-3-yl]ethynyl]phenyl]-3-(trifluoromethyl)benzamide);1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyrazin-3-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 157789201
1-[1-(2,2-Dimethylpropyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-3-yl]ethanone;1-[1-(2,2-dimethylpropyl)-7-methyl-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-3-yl]ethanone;1-[1-(2,2-dimethylpropyl)-5-(2-methylpyrimidin-5-yl)indazol-3-yl]-2,2,2-trifluoroethanone;1-[1-(2,2-dimethylpropyl)-5-(2-methylpyrimidin-5-yl)indol-3-yl]-2,2,2-trifluoroethanone;1-[1-(2,2-dimethylpropyl)-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-3-yl]-2,2,2-trifluoroethanone
CID 157925707
1-[1-(2,2-Dimethylpropyl)-6-fluoro-5-(2-methylpyrimidin-5-yl)indazol-3-yl]ethanone;1-[1-(2,2-dimethylpropyl)-2-fluoro-5-(2-methylpyrimidin-5-yl)indol-3-yl]ethanone;1-[1-(2,2-dimethylpropyl)-6-fluoro-5-(2-methylpyrimidin-5-yl)indol-3-yl]ethanone;1-[1-(2,2-dimethylpropyl)-2-methyl-5-(2-methylpyrimidin-5-yl)indol-3-yl]ethanone;1-[1-(2,2-dimethylpropyl)-5-(2-methylpyrimidin-5-yl)indazol-3-yl]-2,2,2-trifluoroethanone;1-[1-(2,2-dimethylpropyl)-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-3-yl]-2,2,2-trifluoroethanone
CID 157971119
2-[6-[5-(4-Fluorophenyl)-3-(1-propylpiperidin-4-yl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone
CID 158292533
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-[6-[5-(4-Fluorophenyl)-3-[1-(oxan-4-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone
CID 158746685

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.Cc1cnn(-c2cc(C(=O)Cc3ccc(F)c(Cc4ncccc4-c4ncnc5c4N=CC5)c3F)cc(C(F)(F)F)c2)c1.Cc1cnn(-c2cc(C(=O)Cc3ccc(F)c(Cc4ncccc4-c4ncnc5c4ncn5C4CCCCO4)c3F)cc(C(F)(F)F)c2)c1.Cl.
What is the InChIKey of 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?
The InChIKey is KMXRDNAZENEQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F5N7O2.C31H21F5N6O.CH4.ClH/c1-20-16-45-47(17-20)24-12-22(11-23(14-24)35(38,39)40)29(48)13-21-7-8-27(36)26(31(21)37)15-28-25(5-4-9-41-28)32-33-34(43-18-42-32)46(19-44-33)30-6-2-3-10-49-30;1-17-14-41-42(15-17)21-10-19(9-20(12-21)31(34,35)36)27(43)11-18-4-5-24(32)23(28(18)33)13-26-22(3-2-7-37-26)29-30-25(6-8-38-30)39-16-40-29;;/h4-5,7-9,11-12,14,16-19,30H,2-3,6,10,13,15H2,1H3;2-5,7-10,12,14-16H,6,11,13H2,1H3;1H4;1H.
What are the key properties of 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?
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 has a molecular weight of 1314.69 g/mol, XLogP of 15.06, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159495384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).