N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(1S,4S)-5-(2-fluoroethyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

C44H44F3N9O2 — CID 159492894

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(1S,4S)-5-(2-fluoroethyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCC(N3C[C@@H]4C[C@@]3(C)CN4CCF)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C44H44F3N9O2/c1-44-25-32(54(27-44)22-17-45)26-56(44)30-15-20-53(21-16-30)31-12-13-35(37(24-31)58-2)49-43-48-18-14-36(50-43)41-39(51-38-11-3-4-19-55(38)41)28-7-5-8-29(23-28)42(57)52-40-33(46)9-6-10-34(40)47/h3-14,18-19,23-24,30,32H,15-17,20-22,25-27H2,1-2H3,(H,52,57)(H,48,49,50)/t32-,44-/m0/s1
InChIKeyLYKNVMAASNFCST-RUXKANOASA-N
MW787.89 g/mol
LogP7.83
Rot. Bonds11

About N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(1S,4S)-5-(2-fluoroethyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(1S,4S)-5-(2-fluoroethyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 159492894) has the molecular formula C44H44F3N9O2 and a molecular weight of 787.89 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(1S,4S)-5-(2-fluoroethyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(1S,4S)-5-(2-fluoroethyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID159492894
Molecular FormulaC44H44F3N9O2
Molecular Weight787.89 g/mol
Exact Mass787.36
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(1S,4S)-5-(2-fluoroethyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCC(N3C[C@@H]4C[C@@]3(C)CN4CCF)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C44H44F3N9O2/c1-44-25-32(54(27-44)22-17-45)26-56(44)30-15-20-53(21-16-30)31-12-13-35(37(24-31)58-2)49-43-48-18-14-36(50-43)41-39(51-38-11-3-4-19-55(38)41)28-7-5-8-29(23-28)42(57)52-40-33(46)9-6-10-34(40)47/h3-14,18-19,23-24,30,32H,15-17,20-22,25-27H2,1-2H3,(H,52,57)(H,48,49,50)/t32-,44-/m0/s1
InChIKeyLYKNVMAASNFCST-RUXKANOASA-N
XLogP7.83
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.89
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(1S,4S)-5-(2-fluoroethyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide with MolForge

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Related Compounds

N-(2,6-diethylphenyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
CID 122632882
N-(2,6-difluorophenyl)-3-(3-(2-(3-(2-(dimethylamino)ethoxy)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571810
(S)-N-(2,6-difluorophenyl)-3-(3-(2-(3-(3-(dimethylamino)-2-hydroxypropoxy)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571812
N-(2,6-diethylphenyl)-1-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide
CID 166633390
9-(2,6-Dimethylphenyl)-4-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
CID 11421633
N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 25123829
N-(2,6-difluorophenyl)-3-(3-(2-(2-methoxy-4-(4-(4-(methylsulfonyl)piperazin-1-yl)piperidin-1-yl)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 25124150
N-(2,6-Difluorophenyl)-5-(3-(2-(5-ethyl-4-(4-(4-(methanesulfonyl)piperazin-1-yl)piperidin-1-yl)-2-methoxyanilino)pyrimidin-4-yl)imidazo(1,2-a)pyridin-2-yl)-2-methoxybenzamide
CID 25124816
N-(2,6-difluorophenyl)-3-(3-(2-(2-methoxy-4-(4-morpholinopiperidin-1-yl)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571814
N-(2,6-difluorophenyl)-3-(3-(2-(2-methoxy-4-(4-(pyrrolidin-1-yl)piperidin-1-yl)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571815
(R)-N-(2,6-difluorophenyl)-3-(3-(2-(4-(4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl)-2-methoxyphenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571816
N-(2,6-difluorophenyl)-3-(3-(2-(2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571817

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(1S,4S)-5-(2-fluoroethyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(1S,4S)-5-(2-fluoroethyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 159492894) is N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(1S,4S)-5-(2-fluoroethyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(1S,4S)-5-(2-fluoroethyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(1S,4S)-5-(2-fluoroethyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is COc1cc(N2CCC(N3C[C@@H]4C[C@@]3(C)CN4CCF)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.
What is the InChIKey of N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(1S,4S)-5-(2-fluoroethyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is LYKNVMAASNFCST-RUXKANOASA-N. The full InChI is InChI=1S/C44H44F3N9O2/c1-44-25-32(54(27-44)22-17-45)26-56(44)30-15-20-53(21-16-30)31-12-13-35(37(24-31)58-2)49-43-48-18-14-36(50-43)41-39(51-38-11-3-4-19-55(38)41)28-7-5-8-29(23-28)42(57)52-40-33(46)9-6-10-34(40)47/h3-14,18-19,23-24,30,32H,15-17,20-22,25-27H2,1-2H3,(H,52,57)(H,48,49,50)/t32-,44-/m0/s1.
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(1S,4S)-5-(2-fluoroethyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(1S,4S)-5-(2-fluoroethyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 787.89 g/mol, XLogP of 7.83, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(1S,4S)-5-(2-fluoroethyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 159492894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).