3-[3-[2-[5-chloro-4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide

C42H41ClF3N9O2 — CID 59452563

IUPAC3-[3-[2-[5-chloro-4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide
SMILESCOc1cc(N2CCC(N3CCN(CCF)CC3)CC2)c(Cl)cc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C42H41ClF3N9O2/c1-57-36-26-35(54-17-12-29(13-18-54)53-22-20-52(19-14-44)21-23-53)30(43)25-34(36)49-42-47-15-11-33(48-42)40-38(50-37-10-2-3-16-55(37)40)27-6-4-7-28(24-27)41(56)51-39-31(45)8-5-9-32(39)46/h2-11,15-16,24-26,29H,12-14,17-23H2,1H3,(H,51,56)(H,47,48,49)
InChIKeyXEEYLVLZLHHLIR-UHFFFAOYSA-N
MW796.30 g/mol
LogP7.95
Rot. Bonds11

About 3-[3-[2-[5-chloro-4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide

3-[3-[2-[5-chloro-4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide (PubChem CID 59452563) has the molecular formula C42H41ClF3N9O2 and a molecular weight of 796.30 g/mol. Its IUPAC name is 3-[3-[2-[5-chloro-4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide.

Molecular Properties

Compound Name3-[3-[2-[5-chloro-4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide
PubChem CID59452563
Molecular FormulaC42H41ClF3N9O2
Molecular Weight796.30 g/mol
Exact Mass795.30
IUPAC Name3-[3-[2-[5-chloro-4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide
SMILESCOc1cc(N2CCC(N3CCN(CCF)CC3)CC2)c(Cl)cc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C42H41ClF3N9O2/c1-57-36-26-35(54-17-12-29(13-18-54)53-22-20-52(19-14-44)21-23-53)30(43)25-34(36)49-42-47-15-11-33(48-42)40-38(50-37-10-2-3-16-55(37)40)27-6-4-7-28(24-27)41(56)51-39-31(45)8-5-9-32(39)46/h2-11,15-16,24-26,29H,12-14,17-23H2,1H3,(H,51,56)(H,47,48,49)
InChIKeyXEEYLVLZLHHLIR-UHFFFAOYSA-N
XLogP7.95
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.30
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[3-[2-[5-chloro-4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[5-chloro-4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide?
The IUPAC name of 3-[3-[2-[5-chloro-4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide (CID 59452563) is 3-[3-[2-[5-chloro-4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide.
What is the SMILES notation for 3-[3-[2-[5-chloro-4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide?
The canonical SMILES for 3-[3-[2-[5-chloro-4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide is COc1cc(N2CCC(N3CCN(CCF)CC3)CC2)c(Cl)cc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.
What is the InChIKey of 3-[3-[2-[5-chloro-4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide?
The InChIKey is XEEYLVLZLHHLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41ClF3N9O2/c1-57-36-26-35(54-17-12-29(13-18-54)53-22-20-52(19-14-44)21-23-53)30(43)25-34(36)49-42-47-15-11-33(48-42)40-38(50-37-10-2-3-16-55(37)40)27-6-4-7-28(24-27)41(56)51-39-31(45)8-5-9-32(39)46/h2-11,15-16,24-26,29H,12-14,17-23H2,1H3,(H,51,56)(H,47,48,49).
What are the key properties of 3-[3-[2-[5-chloro-4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide?
3-[3-[2-[5-chloro-4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide has a molecular weight of 796.30 g/mol, XLogP of 7.95, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[5-chloro-4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide is sourced from PubChem (CID 59452563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).