1-bromo-4-methylbenzene;N,4-dimethyl-N-[[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-6-yl]methyl]aniline;6-propyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine

C45H40BrF6N7 — CID 158989353

IUPAC1-bromo-4-methylbenzene;N,4-dimethyl-N-[[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-6-yl]methyl]aniline;6-propyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine
SMILESCCCc1cn2c(-c3ccc(C(F)(F)F)cc3)cnc2cn1.Cc1ccc(Br)cc1.Cc1ccc(N(C)Cc2cn3c(-c4ccc(C(F)(F)F)cc4)cnc3cn2)cc1
InChIInChI=1S/C22H19F3N4.C16H14F3N3.C7H7Br/c1-15-3-9-19(10-4-15)28(2)13-18-14-29-20(11-27-21(29)12-26-18)16-5-7-17(8-6-16)22(23,24)25;1-2-3-13-10-22-14(8-21-15(22)9-20-13)11-4-6-12(7-5-11)16(17,18)19;1-6-2-4-7(8)5-3-6/h3-12,14H,13H2,1-2H3;4-10H,2-3H2,1H3;2-5H,1H3
InChIKeyJPYWDKATSBMFHQ-UHFFFAOYSA-N
MW872.76 g/mol
LogP12.49
Rot. Bonds7

About 1-bromo-4-methylbenzene;N,4-dimethyl-N-[[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-6-yl]methyl]aniline;6-propyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine

1-bromo-4-methylbenzene;N,4-dimethyl-N-[[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-6-yl]methyl]aniline;6-propyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine (PubChem CID 158989353) has the molecular formula C45H40BrF6N7 and a molecular weight of 872.76 g/mol. Its IUPAC name is 1-bromo-4-methylbenzene;N,4-dimethyl-N-[[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-6-yl]methyl]aniline;6-propyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine.

Molecular Properties

Compound Name1-bromo-4-methylbenzene;N,4-dimethyl-N-[[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-6-yl]methyl]aniline;6-propyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine
PubChem CID158989353
Molecular FormulaC45H40BrF6N7
Molecular Weight872.76 g/mol
Exact Mass871.24
IUPAC Name1-bromo-4-methylbenzene;N,4-dimethyl-N-[[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-6-yl]methyl]aniline;6-propyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine
SMILESCCCc1cn2c(-c3ccc(C(F)(F)F)cc3)cnc2cn1.Cc1ccc(Br)cc1.Cc1ccc(N(C)Cc2cn3c(-c4ccc(C(F)(F)F)cc4)cnc3cn2)cc1
InChIInChI=1S/C22H19F3N4.C16H14F3N3.C7H7Br/c1-15-3-9-19(10-4-15)28(2)13-18-14-29-20(11-27-21(29)12-26-18)16-5-7-17(8-6-16)22(23,24)25;1-2-3-13-10-22-14(8-21-15(22)9-20-13)11-4-6-12(7-5-11)16(17,18)19;1-6-2-4-7(8)5-3-6/h3-12,14H,13H2,1-2H3;4-10H,2-3H2,1H3;2-5H,1H3
InChIKeyJPYWDKATSBMFHQ-UHFFFAOYSA-N
XLogP12.49
TPSA63.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.76
LogP ≤ 512.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

6-[3-(2,2-Difluoroethyl)-5-(6-methylpyridin-2-yl)imidazol-4-yl]imidazo[1,2-a]pyridine
CID 135233366
4-[2-(3-Bromo-4-fluorophenyl)-7-dimethylaminomethylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-ylamine
CID 24745379
6-Bromo-N-butyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-8-amine
CID 10229900
9-[[4-[4-[4-[(4-Pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine bromide
CID 57398746
2-(4-tert-butylphenyl)-8-(4-((1-ethyl-5-methyl-1H-imidazol-4-yl)methyl)piperazin-1-yl)imidazo[1,2-a]pyridine
CID 11532637
1-Bromo-3-methyl-8-[4-(2-methyl-1H-imidazol-1-yl)phenyl]imidazo[1,5-a]pyridine
CID 13810561
5-Bromo-4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-ylamine
CID 24745697
3-[3-[4-(Aminomethyl)phenyl]-6-bromoimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;hydrochloride
CID 60155269
4-[6-Bromo-2-(4-fluorophenyl)-8-methylimidazo[1,2-a]pyridin-3-yl]-N-cyclopentylpyrimidin-2-amine
CID 10205198
10-(4-Bromophenyl)-9-(4-methylphenyl)-7,8-dihydroimidazo[1,2-a][1,10]phenanthrolin-12-ium bromide
CID 9551998
2-(4-Bromophenyl)-1,3-dipyridin-2-ylbenzimidazol-3-ium iodide
CID 16196369
3-Benzyl-6-bromo-2-(4-fluorophenyl)imidazo[1,2-a]pyridine
CID 46904881

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methylbenzene;N,4-dimethyl-N-[[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-6-yl]methyl]aniline;6-propyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine?
The IUPAC name of 1-bromo-4-methylbenzene;N,4-dimethyl-N-[[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-6-yl]methyl]aniline;6-propyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine (CID 158989353) is 1-bromo-4-methylbenzene;N,4-dimethyl-N-[[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-6-yl]methyl]aniline;6-propyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine.
What is the SMILES notation for 1-bromo-4-methylbenzene;N,4-dimethyl-N-[[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-6-yl]methyl]aniline;6-propyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine?
The canonical SMILES for 1-bromo-4-methylbenzene;N,4-dimethyl-N-[[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-6-yl]methyl]aniline;6-propyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine is CCCc1cn2c(-c3ccc(C(F)(F)F)cc3)cnc2cn1.Cc1ccc(Br)cc1.Cc1ccc(N(C)Cc2cn3c(-c4ccc(C(F)(F)F)cc4)cnc3cn2)cc1.
What is the InChIKey of 1-bromo-4-methylbenzene;N,4-dimethyl-N-[[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-6-yl]methyl]aniline;6-propyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine?
The InChIKey is JPYWDKATSBMFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4.C16H14F3N3.C7H7Br/c1-15-3-9-19(10-4-15)28(2)13-18-14-29-20(11-27-21(29)12-26-18)16-5-7-17(8-6-16)22(23,24)25;1-2-3-13-10-22-14(8-21-15(22)9-20-13)11-4-6-12(7-5-11)16(17,18)19;1-6-2-4-7(8)5-3-6/h3-12,14H,13H2,1-2H3;4-10H,2-3H2,1H3;2-5H,1H3.
What are the key properties of 1-bromo-4-methylbenzene;N,4-dimethyl-N-[[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-6-yl]methyl]aniline;6-propyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine?
1-bromo-4-methylbenzene;N,4-dimethyl-N-[[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-6-yl]methyl]aniline;6-propyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine has a molecular weight of 872.76 g/mol, XLogP of 12.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methylbenzene;N,4-dimethyl-N-[[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-6-yl]methyl]aniline;6-propyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine is sourced from PubChem (CID 158989353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).