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

C42H41F3N8O4S — CID 59452948

IUPACN-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methoxy-4-[4-(4-methylsulfonylpiperidin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCC(N3CCC(S(C)(=O)=O)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3c(F)cccn23)n1
InChIInChI=1S/C42H41F3N8O4S/c1-57-36-25-29(52-20-14-28(15-21-52)51-22-16-30(17-23-51)58(2,55)56)11-12-34(36)47-42-46-18-13-35(48-42)39-37(49-40-33(45)10-5-19-53(39)40)26-6-3-7-27(24-26)41(54)50-38-31(43)8-4-9-32(38)44/h3-13,18-19,24-25,28,30H,14-17,20-23H2,1-2H3,(H,50,54)(H,46,47,48)
InChIKeySEMAOEWDBYDJEW-UHFFFAOYSA-N
MW810.90 g/mol
LogP7.36
Rot. Bonds10

About N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methoxy-4-[4-(4-methylsulfonylpiperidin-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-methylsulfonylpiperidin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452948) has the molecular formula C42H41F3N8O4S and a molecular weight of 810.90 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methoxy-4-[4-(4-methylsulfonylpiperidin-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-methylsulfonylpiperidin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452948
Molecular FormulaC42H41F3N8O4S
Molecular Weight810.90 g/mol
Exact Mass810.29
IUPAC NameN-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methoxy-4-[4-(4-methylsulfonylpiperidin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCC(N3CCC(S(C)(=O)=O)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3c(F)cccn23)n1
InChIInChI=1S/C42H41F3N8O4S/c1-57-36-25-29(52-20-14-28(15-21-52)51-22-16-30(17-23-51)58(2,55)56)11-12-34(36)47-42-46-18-13-35(48-42)39-37(49-40-33(45)10-5-19-53(39)40)26-6-3-7-27(24-26)41(54)50-38-31(43)8-4-9-32(38)44/h3-13,18-19,24-25,28,30H,14-17,20-23H2,1-2H3,(H,50,54)(H,46,47,48)
InChIKeySEMAOEWDBYDJEW-UHFFFAOYSA-N
XLogP7.36
TPSA134.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.90
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methoxy-4-[4-(4-methylsulfonylpiperidin-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-methylsulfonylpiperidin-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-methylsulfonylpiperidin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452948) is N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methoxy-4-[4-(4-methylsulfonylpiperidin-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-methylsulfonylpiperidin-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-methylsulfonylpiperidin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is COc1cc(N2CCC(N3CCC(S(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-methylsulfonylpiperidin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is SEMAOEWDBYDJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41F3N8O4S/c1-57-36-25-29(52-20-14-28(15-21-52)51-22-16-30(17-23-51)58(2,55)56)11-12-34(36)47-42-46-18-13-35(48-42)39-37(49-40-33(45)10-5-19-53(39)40)26-6-3-7-27(24-26)41(54)50-38-31(43)8-4-9-32(38)44/h3-13,18-19,24-25,28,30H,14-17,20-23H2,1-2H3,(H,50,54)(H,46,47,48).
What are the key properties of N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methoxy-4-[4-(4-methylsulfonylpiperidin-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-methylsulfonylpiperidin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 810.90 g/mol, XLogP of 7.36, 10 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-methylsulfonylpiperidin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).