N-[2-(dimethylamino)ethyl]-2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]-4-[3-[2-[2-[[2-(hydroxymethyl)phenoxy]methyl]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]benzamide

C51H40F4N6O4 — CID 123604911

IUPACN-[2-(dimethylamino)ethyl]-2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]-4-[3-[2-[2-[[2-(hydroxymethyl)phenoxy]methyl]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(-c2cc(C#Cc3c(COc4ccccc4CO)nc4ccccn34)cc(C(F)(F)F)c2)cc1OCc1nc2ccccn2c1C#Cc1ccc(F)cc1
InChIInChI=1S/C51H40F4N6O4/c1-59(2)26-23-56-50(63)41-20-17-36(30-47(41)65-33-43-44(60-24-7-5-12-49(60)58-43)21-15-34-13-18-40(52)19-14-34)38-27-35(28-39(29-38)51(53,54)55)16-22-45-42(57-48-11-6-8-25-61(45)48)32-64-46-10-4-3-9-37(46)31-62/h3-14,17-20,24-25,27-30,62H,23,26,31-33H2,1-2H3,(H,56,63)
InChIKeyLZSNCGGXYJCSAB-UHFFFAOYSA-N
MW876.91 g/mol
LogP8.55
Rot. Bonds12

About N-[2-(dimethylamino)ethyl]-2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]-4-[3-[2-[2-[[2-(hydroxymethyl)phenoxy]methyl]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]benzamide

N-[2-(dimethylamino)ethyl]-2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]-4-[3-[2-[2-[[2-(hydroxymethyl)phenoxy]methyl]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 123604911) has the molecular formula C51H40F4N6O4 and a molecular weight of 876.91 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]-4-[3-[2-[2-[[2-(hydroxymethyl)phenoxy]methyl]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]-4-[3-[2-[2-[[2-(hydroxymethyl)phenoxy]methyl]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID123604911
Molecular FormulaC51H40F4N6O4
Molecular Weight876.91 g/mol
Exact Mass876.30
IUPAC NameN-[2-(dimethylamino)ethyl]-2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]-4-[3-[2-[2-[[2-(hydroxymethyl)phenoxy]methyl]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(-c2cc(C#Cc3c(COc4ccccc4CO)nc4ccccn34)cc(C(F)(F)F)c2)cc1OCc1nc2ccccn2c1C#Cc1ccc(F)cc1
InChIInChI=1S/C51H40F4N6O4/c1-59(2)26-23-56-50(63)41-20-17-36(30-47(41)65-33-43-44(60-24-7-5-12-49(60)58-43)21-15-34-13-18-40(52)19-14-34)38-27-35(28-39(29-38)51(53,54)55)16-22-45-42(57-48-11-6-8-25-61(45)48)32-64-46-10-4-3-9-37(46)31-62/h3-14,17-20,24-25,27-30,62H,23,26,31-33H2,1-2H3,(H,56,63)
InChIKeyLZSNCGGXYJCSAB-UHFFFAOYSA-N
XLogP8.55
TPSA105.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.91
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[2-(dimethylamino)ethyl]-2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]-4-[3-[2-[2-[[2-(hydroxymethyl)phenoxy]methyl]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]benzamide with MolForge

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Related Compounds

N-[4-[[5-fluoro-2-[3-[4-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 59190565
US10087188, Example 149
CID 121455803
N-ethyl-5-[2-methyl-8-[[4-[3-(trifluoromethyl)phenyl]phenyl]methoxy]imidazo[1,2-a]pyridin-3-yl]pyridine-2-carboxamide;hydrochloride
CID 156012014
N-ethyl-5-[2-methyl-8-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]imidazo[1,2-a]pyridin-3-yl]pyridine-2-carboxamide;hydrochloride
CID 156013916
2-Ethyl-6-[8-[[4-(4-fluorophenyl)phenyl]methoxy]-2-methylimidazo[1,2-a]pyridin-3-yl]-1,2-benzoxazol-3-one;hydrochloride
CID 156018864
N-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide
CID 59452576
N-(2,6-difluorophenyl)-5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide
CID 59452673
8-cyclopropyl-4-[3-[2-[2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(hydroxymethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 72189321
US11098041, Example 170
CID 121249695
US11098041, Example 1
CID 121249730
US10087188, Example 173
CID 121455870
tert-butyl 4-[3-[4-carbamoyl-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]imidazo[1,2-a]pyridin-7-yl]oxypiperidine-1-carboxylate
CID 137640438

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]-4-[3-[2-[2-[[2-(hydroxymethyl)phenoxy]methyl]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]-4-[3-[2-[2-[[2-(hydroxymethyl)phenoxy]methyl]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]benzamide (CID 123604911) is N-[2-(dimethylamino)ethyl]-2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]-4-[3-[2-[2-[[2-(hydroxymethyl)phenoxy]methyl]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]-4-[3-[2-[2-[[2-(hydroxymethyl)phenoxy]methyl]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]-4-[3-[2-[2-[[2-(hydroxymethyl)phenoxy]methyl]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]benzamide is CN(C)CCNC(=O)c1ccc(-c2cc(C#Cc3c(COc4ccccc4CO)nc4ccccn34)cc(C(F)(F)F)c2)cc1OCc1nc2ccccn2c1C#Cc1ccc(F)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]-4-[3-[2-[2-[[2-(hydroxymethyl)phenoxy]methyl]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is LZSNCGGXYJCSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40F4N6O4/c1-59(2)26-23-56-50(63)41-20-17-36(30-47(41)65-33-43-44(60-24-7-5-12-49(60)58-43)21-15-34-13-18-40(52)19-14-34)38-27-35(28-39(29-38)51(53,54)55)16-22-45-42(57-48-11-6-8-25-61(45)48)32-64-46-10-4-3-9-37(46)31-62/h3-14,17-20,24-25,27-30,62H,23,26,31-33H2,1-2H3,(H,56,63).
What are the key properties of N-[2-(dimethylamino)ethyl]-2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]-4-[3-[2-[2-[[2-(hydroxymethyl)phenoxy]methyl]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]benzamide?
N-[2-(dimethylamino)ethyl]-2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]-4-[3-[2-[2-[[2-(hydroxymethyl)phenoxy]methyl]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 876.91 g/mol, XLogP of 8.55, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]-4-[3-[2-[2-[[2-(hydroxymethyl)phenoxy]methyl]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 123604911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).