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

C50H42F6N15O3+ — CID 158717143

IUPAC3-[[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
SMILESC#Cc1cnc2c(NCCCO)nc3cc(C(F)(F)F)ccc3n12.N=[N+]=Cc1cccnc1.O=Cc1cccnc1.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3cc(-c4cccnc4)n[nH]3)cnc12
InChIInChI=1S/C22H18F3N7O.C16H13F3N4O.C6H6N3.C6H5NO/c23-22(24,25)14-4-5-18-16(9-14)29-20(27-7-2-8-33)21-28-12-19(32(18)21)17-10-15(30-31-17)13-3-1-6-26-11-13;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;7-9-5-6-2-1-3-8-4-6;8-5-6-2-1-3-7-4-6/h1,3-6,9-12,33H,2,7-8H2,(H,27,29)(H,30,31);1,4-5,8-9,24H,3,6-7H2,(H,20,22);1-5,7H;1-5H/q;;+1;
InChIKeyBYRFASVRBXKRTQ-UHFFFAOYSA-N
MW1014.98 g/mol
LogP8.46
Rot. Bonds12

About 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

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 (PubChem CID 158717143) has the molecular formula C50H42F6N15O3+ and a molecular weight of 1014.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID158717143
Molecular FormulaC50H42F6N15O3+
Molecular Weight1014.98 g/mol
Exact Mass1014.35
IUPAC Name3-[[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
SMILESC#Cc1cnc2c(NCCCO)nc3cc(C(F)(F)F)ccc3n12.N=[N+]=Cc1cccnc1.O=Cc1cccnc1.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3cc(-c4cccnc4)n[nH]3)cnc12
InChIInChI=1S/C22H18F3N7O.C16H13F3N4O.C6H6N3.C6H5NO/c23-22(24,25)14-4-5-18-16(9-14)29-20(27-7-2-8-33)21-28-12-19(32(18)21)17-10-15(30-31-17)13-3-1-6-26-11-13;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;7-9-5-6-2-1-3-8-4-6;8-5-6-2-1-3-7-4-6/h1,3-6,9-12,33H,2,7-8H2,(H,27,29)(H,30,31);1,4-5,8-9,24H,3,6-7H2,(H,20,22);1-5,7H;1-5H/q;;+1;
InChIKeyBYRFASVRBXKRTQ-UHFFFAOYSA-N
XLogP8.46
TPSA247.27 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001014.98
LogP ≤ 58.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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'}

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Related Compounds

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-iodo-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(1H-pyrazol-5-yl)-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 159676233
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
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 165024499
N-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;N-[4-[[(3S)-3-aminopiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[(3R)-3-(methylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 165056366
N-[4-[(4-aminopiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;N-[4-[[(3S)-3-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-(methylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 165066973
bis(N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethynyl]pyridine-3-carboxamide);N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(2H-pyrazolo[3,4-c]pyridin-3-yl)ethynyl]pyridine-3-carboxamide
CID 164956455
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(3R)-3-methyl-3-propylpiperidin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-amine;6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbaldehyde;(3R)-3-methyl-3-propylpiperidine
CID 164969318
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]methyl]pyridine-3-carbaldehyde;1-methylpiperazine
CID 165057372

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#Cc1cnc2c(NCCCO)nc3cc(C(F)(F)F)ccc3n12.N=[N+]=Cc1cccnc1.O=Cc1cccnc1.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3cc(-c4cccnc4)n[nH]3)cnc12.
What is the InChIKey of 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?
The InChIKey is BYRFASVRBXKRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N7O.C16H13F3N4O.C6H6N3.C6H5NO/c23-22(24,25)14-4-5-18-16(9-14)29-20(27-7-2-8-33)21-28-12-19(32(18)21)17-10-15(30-31-17)13-3-1-6-26-11-13;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;7-9-5-6-2-1-3-8-4-6;8-5-6-2-1-3-7-4-6/h1,3-6,9-12,33H,2,7-8H2,(H,27,29)(H,30,31);1,4-5,8-9,24H,3,6-7H2,(H,20,22);1-5,7H;1-5H/q;;+1;.
What are the key properties of 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?
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 has a molecular weight of 1014.98 g/mol, XLogP of 8.46, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158717143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).