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

C43H44F3N9O4S — CID 59860284

IUPACN-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCC(N3CCN(CCS(C)(=O)=O)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3c(F)cccn23)n1
InChIInChI=1S/C43H44F3N9O4S/c1-59-37-27-31(53-18-14-30(15-19-53)54-22-20-52(21-23-54)24-25-60(2,57)58)11-12-35(37)48-43-47-16-13-36(49-43)40-38(50-41-34(46)10-5-17-55(40)41)28-6-3-7-29(26-28)42(56)51-39-32(44)8-4-9-33(39)45/h3-13,16-17,26-27,30H,14-15,18-25H2,1-2H3,(H,51,56)(H,47,48,49)
InChIKeySPCNHEOPZLHKNC-UHFFFAOYSA-N
MW839.95 g/mol
LogP6.51
Rot. Bonds12

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

N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59860284) has the molecular formula C43H44F3N9O4S and a molecular weight of 839.95 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59860284
Molecular FormulaC43H44F3N9O4S
Molecular Weight839.95 g/mol
Exact Mass839.32
IUPAC NameN-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCC(N3CCN(CCS(C)(=O)=O)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3c(F)cccn23)n1
InChIInChI=1S/C43H44F3N9O4S/c1-59-37-27-31(53-18-14-30(15-19-53)54-22-20-52(21-23-54)24-25-60(2,57)58)11-12-35(37)48-43-47-16-13-36(49-43)40-38(50-41-34(46)10-5-17-55(40)41)28-6-3-7-29(26-28)42(56)51-39-32(44)8-4-9-33(39)45/h3-13,16-17,26-27,30H,14-15,18-25H2,1-2H3,(H,51,56)(H,47,48,49)
InChIKeySPCNHEOPZLHKNC-UHFFFAOYSA-N
XLogP6.51
TPSA137.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.95
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59860284) is N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]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-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is COc1cc(N2CCC(N3CCN(CCS(C)(=O)=O)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-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is SPCNHEOPZLHKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44F3N9O4S/c1-59-37-27-31(53-18-14-30(15-19-53)54-22-20-52(21-23-54)24-25-60(2,57)58)11-12-35(37)48-43-47-16-13-36(49-43)40-38(50-41-34(46)10-5-17-55(40)41)28-6-3-7-29(26-28)42(56)51-39-32(44)8-4-9-33(39)45/h3-13,16-17,26-27,30H,14-15,18-25H2,1-2H3,(H,51,56)(H,47,48,49).
What are the key properties of N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 839.95 g/mol, XLogP of 6.51, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59860284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).