benzaldehyde;benzylidene(imino)azanium;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(3-phenyl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

C53H45F6N12O3+ — CID 160580043

IUPACbenzaldehyde;benzylidene(imino)azanium;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(3-phenyl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESC#Cc1cnc2c(NCCCO)nc3cc(C(F)(F)F)ccc3n12.N=[N+]=Cc1ccccc1.O=Cc1ccccc1.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3cc(-c4ccccc4)n[nH]3)cnc12
InChIInChI=1S/C23H19F3N6O.C16H13F3N4O.C7H7N2.C7H6O/c24-23(25,26)15-7-8-19-17(11-15)29-21(27-9-4-10-33)22-28-13-20(32(19)22)18-12-16(30-31-18)14-5-2-1-3-6-14;1-2-11-9-21-15-14(20-6-3-7-24)22-12-8-10(16(17,18)19)4-5-13(12)23(11)15;8-9-6-7-4-2-1-3-5-7;8-6-7-4-2-1-3-5-7/h1-3,5-8,11-13,33H,4,9-10H2,(H,27,29)(H,30,31);1,4-5,8-9,24H,3,6-7H2,(H,20,22);1-6,8H;1-6H/q;;+1;
InChIKeyOZKNUVHZFRBENE-UHFFFAOYSA-N
MW1012.01 g/mol
LogP10.27
Rot. Bonds12

About benzaldehyde;benzylidene(imino)azanium;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(3-phenyl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

benzaldehyde;benzylidene(imino)azanium;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(3-phenyl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (PubChem CID 160580043) has the molecular formula C53H45F6N12O3+ and a molecular weight of 1012.01 g/mol. Its IUPAC name is benzaldehyde;benzylidene(imino)azanium;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(3-phenyl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Namebenzaldehyde;benzylidene(imino)azanium;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(3-phenyl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
PubChem CID160580043
Molecular FormulaC53H45F6N12O3+
Molecular Weight1012.01 g/mol
Exact Mass1011.36
IUPAC Namebenzaldehyde;benzylidene(imino)azanium;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(3-phenyl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESC#Cc1cnc2c(NCCCO)nc3cc(C(F)(F)F)ccc3n12.N=[N+]=Cc1ccccc1.O=Cc1ccccc1.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3cc(-c4ccccc4)n[nH]3)cnc12
InChIInChI=1S/C23H19F3N6O.C16H13F3N4O.C7H7N2.C7H6O/c24-23(25,26)15-7-8-19-17(11-15)29-21(27-9-4-10-33)22-28-13-20(32(19)22)18-12-16(30-31-18)14-5-2-1-3-6-14;1-2-11-9-21-15-14(20-6-3-7-24)22-12-8-10(16(17,18)19)4-5-13(12)23(11)15;8-9-6-7-4-2-1-3-5-7;8-6-7-4-2-1-3-5-7/h1-3,5-8,11-13,33H,4,9-10H2,(H,27,29)(H,30,31);1,4-5,8-9,24H,3,6-7H2,(H,20,22);1-6,8H;1-6H/q;;+1;
InChIKeyOZKNUVHZFRBENE-UHFFFAOYSA-N
XLogP10.27
TPSA208.60 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001012.01
LogP ≤ 510.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze benzaldehyde;benzylidene(imino)azanium;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(3-phenyl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol with MolForge

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Related Compounds

5-{4-[(3-hydroxypropyl)amino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl}-N-methyl-1H-pyrazole-3-carboxamide
CID 25120174
3-[[1-(3-pyridin-3-yl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 59333291
3-[[1-(3-phenyl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 59333321
3-[2-[8-[[1-(3-hydroxypropyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
CID 138564486
2-fluoro-N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
CID 156840726
2-fluoro-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
CID 156840764
Azidomethylbenzene;3-[[1-(1-benzyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 158083302
4-(3-Hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxaline-8-carbaldehyde;3-[[8-[(pyridin-2-ylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 158374982
1-(5-tert-butyl-1H-pyrazol-3-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;4,4-dimethyl-1-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]pent-1-yn-3-one;ethanol
CID 158425331
3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;imino(pyridin-3-ylmethylidene)azanium;pyridine-3-carbaldehyde;3-[[1-(3-pyridin-3-yl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 158717143
3-[[1-(5-methyl-1H-pyrazol-3-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-[5-methyl-2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 159305337
1-(diazomethyl)-4-methoxybenzene;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;4-methoxybenzaldehyde;3-[[1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 159551378

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;benzylidene(imino)azanium;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(3-phenyl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The IUPAC name of benzaldehyde;benzylidene(imino)azanium;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(3-phenyl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (CID 160580043) is benzaldehyde;benzylidene(imino)azanium;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(3-phenyl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.
What is the SMILES notation for benzaldehyde;benzylidene(imino)azanium;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(3-phenyl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The canonical SMILES for benzaldehyde;benzylidene(imino)azanium;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(3-phenyl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is C#Cc1cnc2c(NCCCO)nc3cc(C(F)(F)F)ccc3n12.N=[N+]=Cc1ccccc1.O=Cc1ccccc1.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3cc(-c4ccccc4)n[nH]3)cnc12.
What is the InChIKey of benzaldehyde;benzylidene(imino)azanium;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(3-phenyl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The InChIKey is OZKNUVHZFRBENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O.C16H13F3N4O.C7H7N2.C7H6O/c24-23(25,26)15-7-8-19-17(11-15)29-21(27-9-4-10-33)22-28-13-20(32(19)22)18-12-16(30-31-18)14-5-2-1-3-6-14;1-2-11-9-21-15-14(20-6-3-7-24)22-12-8-10(16(17,18)19)4-5-13(12)23(11)15;8-9-6-7-4-2-1-3-5-7;8-6-7-4-2-1-3-5-7/h1-3,5-8,11-13,33H,4,9-10H2,(H,27,29)(H,30,31);1,4-5,8-9,24H,3,6-7H2,(H,20,22);1-6,8H;1-6H/q;;+1;.
What are the key properties of benzaldehyde;benzylidene(imino)azanium;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(3-phenyl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
benzaldehyde;benzylidene(imino)azanium;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(3-phenyl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol has a molecular weight of 1012.01 g/mol, XLogP of 10.27, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;benzylidene(imino)azanium;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(3-phenyl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 160580043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).