methane;2-methyl-4-[6-(2-phenylbutyl)pyrazin-2-yl]phenol;2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone

C53H56F3N7O2 — CID 159523680

IUPACmethane;2-methyl-4-[6-(2-phenylbutyl)pyrazin-2-yl]phenol;2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone
SMILESC.CCC(Cc1cncc(-c2ccc(O)c(C)c2)n1)c1ccccc1.Cc1ccc(CC(=O)c2ccc(CN3CC[C@@H](C)C3)c(C(F)(F)F)c2)cc1Cc1nccc(-c2cncnc2)n1
InChIInChI=1S/C31H30F3N5O.C21H22N2O.CH4/c1-20-8-10-39(17-20)18-24-6-5-23(13-27(24)31(32,33)34)29(40)12-22-4-3-21(2)25(11-22)14-30-37-9-7-28(38-30)26-15-35-19-36-16-26;1-3-16(17-7-5-4-6-8-17)12-19-13-22-14-20(23-19)18-9-10-21(24)15(2)11-18;/h3-7,9,11,13,15-16,19-20H,8,10,12,14,17-18H2,1-2H3;4-11,13-14,16,24H,3,12H2,1-2H3;1H4/t20-;;/m1../s1
InChIKeyMCCVZLBCXZKXCP-FAVHNTAZSA-N
MW880.07 g/mol
LogP11.65
Rot. Bonds13

About methane;2-methyl-4-[6-(2-phenylbutyl)pyrazin-2-yl]phenol;2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone

methane;2-methyl-4-[6-(2-phenylbutyl)pyrazin-2-yl]phenol;2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 159523680) has the molecular formula C53H56F3N7O2 and a molecular weight of 880.07 g/mol. Its IUPAC name is methane;2-methyl-4-[6-(2-phenylbutyl)pyrazin-2-yl]phenol;2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Namemethane;2-methyl-4-[6-(2-phenylbutyl)pyrazin-2-yl]phenol;2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone
PubChem CID159523680
Molecular FormulaC53H56F3N7O2
Molecular Weight880.07 g/mol
Exact Mass879.44
IUPAC Namemethane;2-methyl-4-[6-(2-phenylbutyl)pyrazin-2-yl]phenol;2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone
SMILESC.CCC(Cc1cncc(-c2ccc(O)c(C)c2)n1)c1ccccc1.Cc1ccc(CC(=O)c2ccc(CN3CC[C@@H](C)C3)c(C(F)(F)F)c2)cc1Cc1nccc(-c2cncnc2)n1
InChIInChI=1S/C31H30F3N5O.C21H22N2O.CH4/c1-20-8-10-39(17-20)18-24-6-5-23(13-27(24)31(32,33)34)29(40)12-22-4-3-21(2)25(11-22)14-30-37-9-7-28(38-30)26-15-35-19-36-16-26;1-3-16(17-7-5-4-6-8-17)12-19-13-22-14-20(23-19)18-9-10-21(24)15(2)11-18;/h3-7,9,11,13,15-16,19-20H,8,10,12,14,17-18H2,1-2H3;4-11,13-14,16,24H,3,12H2,1-2H3;1H4/t20-;;/m1../s1
InChIKeyMCCVZLBCXZKXCP-FAVHNTAZSA-N
XLogP11.65
TPSA117.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.07
LogP ≤ 511.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methane;2-methyl-4-[6-(2-phenylbutyl)pyrazin-2-yl]phenol;2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone with MolForge

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Related Compounds

2-[(5-fluoro-2-hydroxy-phenyl)-(1H-imidazo[4,5-c]pyridin-2-yl)methyl]-6-[4-(1-methyl-4-piperidyl)phenyl]isoindolin-1-one;hydrochloride
CID 164883986
N-ethyl-4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide
CID 70817928
4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-N,2-dimethylbenzamide
CID 70854986
[3-(2-Amino-6-pyridin-4-ylpyrimidin-4-yl)-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
CID 135464298
[3-[2-Amino-6-[4-(pyrimidin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
CID 135474433
3-(2-amino-7-hydroxy-8-pyridin-2-ylquinazolin-6-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 136337904
3-(2-amino-7-hydroxy-8-pyridin-2-ylquinazolin-6-yl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
CID 136337936
3-[2-amino-7-hydroxy-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 137071529
7-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]methyl]-4-(2-hydroxy-4-methylphenyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide
CID 145022560
4-[6-(2-Hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one
CID 157099119
1-Tert-butyl-4-(2-methylpropyl)-2-(trifluoromethyl)benzene;2-isocyano-4-(2-methylpropyl)pyridine;3-(2-methylpropyl)benzamide;3-(2-methylpropyl)phenol;2-(2-methylpropyl)-6-(trifluoromethyl)pyridine;5-(2-methylpropyl)-2-(trifluoromethyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyrimidine
CID 157973318
3-[4-[4-(1,1-Difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(4-imidazol-1-ylphenyl)pyrimidin-2-yl]benzoic acid
CID 158082356

Frequently Asked Questions

What is the IUPAC name of methane;2-methyl-4-[6-(2-phenylbutyl)pyrazin-2-yl]phenol;2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of methane;2-methyl-4-[6-(2-phenylbutyl)pyrazin-2-yl]phenol;2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone (CID 159523680) is methane;2-methyl-4-[6-(2-phenylbutyl)pyrazin-2-yl]phenol;2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for methane;2-methyl-4-[6-(2-phenylbutyl)pyrazin-2-yl]phenol;2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for methane;2-methyl-4-[6-(2-phenylbutyl)pyrazin-2-yl]phenol;2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone is C.CCC(Cc1cncc(-c2ccc(O)c(C)c2)n1)c1ccccc1.Cc1ccc(CC(=O)c2ccc(CN3CC[C@@H](C)C3)c(C(F)(F)F)c2)cc1Cc1nccc(-c2cncnc2)n1.
What is the InChIKey of methane;2-methyl-4-[6-(2-phenylbutyl)pyrazin-2-yl]phenol;2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is MCCVZLBCXZKXCP-FAVHNTAZSA-N. The full InChI is InChI=1S/C31H30F3N5O.C21H22N2O.CH4/c1-20-8-10-39(17-20)18-24-6-5-23(13-27(24)31(32,33)34)29(40)12-22-4-3-21(2)25(11-22)14-30-37-9-7-28(38-30)26-15-35-19-36-16-26;1-3-16(17-7-5-4-6-8-17)12-19-13-22-14-20(23-19)18-9-10-21(24)15(2)11-18;/h3-7,9,11,13,15-16,19-20H,8,10,12,14,17-18H2,1-2H3;4-11,13-14,16,24H,3,12H2,1-2H3;1H4/t20-;;/m1../s1.
What are the key properties of methane;2-methyl-4-[6-(2-phenylbutyl)pyrazin-2-yl]phenol;2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone?
methane;2-methyl-4-[6-(2-phenylbutyl)pyrazin-2-yl]phenol;2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 880.07 g/mol, XLogP of 11.65, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-methyl-4-[6-(2-phenylbutyl)pyrazin-2-yl]phenol;2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 159523680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).