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

C44H45F3N8O4S — CID 59452692

IUPACN-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperidin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCC(N3CCC(CCS(C)(=O)=O)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3c(F)cccn23)n1
InChIInChI=1S/C44H45F3N8O4S/c1-59-38-27-32(54-23-16-31(17-24-54)53-21-14-28(15-22-53)18-25-60(2,57)58)11-12-36(38)49-44-48-19-13-37(50-44)41-39(51-42-35(47)10-5-20-55(41)42)29-6-3-7-30(26-29)43(56)52-40-33(45)8-4-9-34(40)46/h3-13,19-20,26-28,31H,14-18,21-25H2,1-2H3,(H,52,56)(H,48,49,50)
InChIKeyXQFHHOWTXHSBJJ-UHFFFAOYSA-N
MW838.96 g/mol
LogP8.00
Rot. Bonds12

About N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperidin-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)piperidin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452692) has the molecular formula C44H45F3N8O4S and a molecular weight of 838.96 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperidin-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)piperidin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452692
Molecular FormulaC44H45F3N8O4S
Molecular Weight838.96 g/mol
Exact Mass838.32
IUPAC NameN-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperidin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCC(N3CCC(CCS(C)(=O)=O)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3c(F)cccn23)n1
InChIInChI=1S/C44H45F3N8O4S/c1-59-38-27-32(54-23-16-31(17-24-54)53-21-14-28(15-22-53)18-25-60(2,57)58)11-12-36(38)49-44-48-19-13-37(50-44)41-39(51-42-35(47)10-5-20-55(41)42)29-6-3-7-30(26-29)43(56)52-40-33(45)8-4-9-34(40)46/h3-13,19-20,26-28,31H,14-18,21-25H2,1-2H3,(H,52,56)(H,48,49,50)
InChIKeyXQFHHOWTXHSBJJ-UHFFFAOYSA-N
XLogP8.00
TPSA134.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.96
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperidin-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)piperidin-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)piperidin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452692) is N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperidin-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)piperidin-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)piperidin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is COc1cc(N2CCC(N3CCC(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)piperidin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is XQFHHOWTXHSBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45F3N8O4S/c1-59-38-27-32(54-23-16-31(17-24-54)53-21-14-28(15-22-53)18-25-60(2,57)58)11-12-36(38)49-44-48-19-13-37(50-44)41-39(51-42-35(47)10-5-20-55(41)42)29-6-3-7-30(26-29)43(56)52-40-33(45)8-4-9-34(40)46/h3-13,19-20,26-28,31H,14-18,21-25H2,1-2H3,(H,52,56)(H,48,49,50).
What are the key properties of N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperidin-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)piperidin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 838.96 g/mol, XLogP of 8.00, 12 rotatable bonds, 2 hydrogen bond donors, and 11 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)piperidin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).