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

C43H45F2N9O4S — CID 59452736

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[1-(2-methylsulfonylethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCN(C3CCN(CCS(C)(=O)=O)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C43H45F2N9O4S/c1-58-37-28-32(53-23-21-52(22-24-53)31-15-19-51(20-16-31)25-26-59(2,56)57)12-13-35(37)47-43-46-17-14-36(48-43)41-39(49-38-11-3-4-18-54(38)41)29-7-5-8-30(27-29)42(55)50-40-33(44)9-6-10-34(40)45/h3-14,17-18,27-28,31H,15-16,19-26H2,1-2H3,(H,50,55)(H,46,47,48)
InChIKeyINVMPRFXHXSFLZ-UHFFFAOYSA-N
MW821.96 g/mol
LogP6.37
Rot. Bonds12

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

N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[1-(2-methylsulfonylethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452736) has the molecular formula C43H45F2N9O4S and a molecular weight of 821.96 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[1-(2-methylsulfonylethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[1-(2-methylsulfonylethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452736
Molecular FormulaC43H45F2N9O4S
Molecular Weight821.96 g/mol
Exact Mass821.33
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[1-(2-methylsulfonylethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCN(C3CCN(CCS(C)(=O)=O)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C43H45F2N9O4S/c1-58-37-28-32(53-23-21-52(22-24-53)31-15-19-51(20-16-31)25-26-59(2,56)57)12-13-35(37)47-43-46-17-14-36(48-43)41-39(49-38-11-3-4-18-54(38)41)29-7-5-8-30(27-29)42(55)50-40-33(44)9-6-10-34(40)45/h3-14,17-18,27-28,31H,15-16,19-26H2,1-2H3,(H,50,55)(H,46,47,48)
InChIKeyINVMPRFXHXSFLZ-UHFFFAOYSA-N
XLogP6.37
TPSA137.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.96
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[1-(2-methylsulfonylethyl)piperidin-4-yl]piperazin-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-[3-[2-[2-methoxy-4-[4-[1-(2-methylsulfonylethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[1-(2-methylsulfonylethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452736) is N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[1-(2-methylsulfonylethyl)piperidin-4-yl]piperazin-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-[3-[2-[2-methoxy-4-[4-[1-(2-methylsulfonylethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[1-(2-methylsulfonylethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is COc1cc(N2CCN(C3CCN(CCS(C)(=O)=O)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.
What is the InChIKey of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[1-(2-methylsulfonylethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is INVMPRFXHXSFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45F2N9O4S/c1-58-37-28-32(53-23-21-52(22-24-53)31-15-19-51(20-16-31)25-26-59(2,56)57)12-13-35(37)47-43-46-17-14-36(48-43)41-39(49-38-11-3-4-18-54(38)41)29-7-5-8-30(27-29)42(55)50-40-33(44)9-6-10-34(40)45/h3-14,17-18,27-28,31H,15-16,19-26H2,1-2H3,(H,50,55)(H,46,47,48).
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[1-(2-methylsulfonylethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[1-(2-methylsulfonylethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 821.96 g/mol, XLogP of 6.37, 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-[3-[2-[2-methoxy-4-[4-[1-(2-methylsulfonylethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).