N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

C42H41F4N9O2 — CID 59860250

IUPACN-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCC(N3CCN(CCF)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3c(F)cccn23)n1
InChIInChI=1S/C42H41F4N9O2/c1-57-36-26-30(53-18-13-29(14-19-53)54-23-21-52(20-15-43)22-24-54)10-11-34(36)48-42-47-16-12-35(49-42)39-37(50-40-33(46)9-4-17-55(39)40)27-5-2-6-28(25-27)41(56)51-38-31(44)7-3-8-32(38)45/h2-12,16-17,25-26,29H,13-15,18-24H2,1H3,(H,51,56)(H,47,48,49)
InChIKeyDWCCBCDWBJKECP-UHFFFAOYSA-N
MW779.84 g/mol
LogP7.44
Rot. Bonds11

About N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59860250) has the molecular formula C42H41F4N9O2 and a molecular weight of 779.84 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-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-[8-fluoro-3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59860250
Molecular FormulaC42H41F4N9O2
Molecular Weight779.84 g/mol
Exact Mass779.33
IUPAC NameN-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCC(N3CCN(CCF)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3c(F)cccn23)n1
InChIInChI=1S/C42H41F4N9O2/c1-57-36-26-30(53-18-13-29(14-19-53)54-23-21-52(20-15-43)22-24-54)10-11-34(36)48-42-47-16-12-35(49-42)39-37(50-40-33(46)9-4-17-55(39)40)27-5-2-6-28(25-27)41(56)51-38-31(44)7-3-8-32(38)45/h2-12,16-17,25-26,29H,13-15,18-24H2,1H3,(H,51,56)(H,47,48,49)
InChIKeyDWCCBCDWBJKECP-UHFFFAOYSA-N
XLogP7.44
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.84
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-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-[8-fluoro-3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59860250) is N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-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-[8-fluoro-3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-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-[8-fluoro-3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is COc1cc(N2CCC(N3CCN(CCF)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3c(F)cccn23)n1.
What is the InChIKey of N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is DWCCBCDWBJKECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41F4N9O2/c1-57-36-26-30(53-18-13-29(14-19-53)54-23-21-52(20-15-43)22-24-54)10-11-34(36)48-42-47-16-12-35(49-42)39-37(50-40-33(46)9-4-17-55(39)40)27-5-2-6-28(25-27)41(56)51-38-31(44)7-3-8-32(38)45/h2-12,16-17,25-26,29H,13-15,18-24H2,1H3,(H,51,56)(H,47,48,49).
What are the key properties of N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 779.84 g/mol, XLogP of 7.44, 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-[8-fluoro-3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59860250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).