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

C44H47F2N9O4S — CID 59452732

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]-8-methylimidazo[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(C)cccn23)n1
InChIInChI=1S/C44H47F2N9O4S/c1-29-7-6-18-55-41(39(50-42(29)55)30-8-4-9-31(27-30)43(56)51-40-34(45)10-5-11-35(40)46)37-14-17-47-44(49-37)48-36-13-12-33(28-38(36)59-2)53-19-15-32(16-20-53)54-23-21-52(22-24-54)25-26-60(3,57)58/h4-14,17-18,27-28,32H,15-16,19-26H2,1-3H3,(H,51,56)(H,47,48,49)
InChIKeyAJKLLCRJAJIWSB-UHFFFAOYSA-N
MW835.98 g/mol
LogP6.68
Rot. Bonds12

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

N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452732) has the molecular formula C44H47F2N9O4S and a molecular weight of 835.98 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452732
Molecular FormulaC44H47F2N9O4S
Molecular Weight835.98 g/mol
Exact Mass835.34
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]-8-methylimidazo[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(C)cccn23)n1
InChIInChI=1S/C44H47F2N9O4S/c1-29-7-6-18-55-41(39(50-42(29)55)30-8-4-9-31(27-30)43(56)51-40-34(45)10-5-11-35(40)46)37-14-17-47-44(49-37)48-36-13-12-33(28-38(36)59-2)53-19-15-32(16-20-53)54-23-21-52(22-24-54)25-26-60(3,57)58/h4-14,17-18,27-28,32H,15-16,19-26H2,1-3H3,(H,51,56)(H,47,48,49)
InChIKeyAJKLLCRJAJIWSB-UHFFFAOYSA-N
XLogP6.68
TPSA137.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.98
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452732) is N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridin-2-yl]benzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]-8-methylimidazo[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(C)cccn23)n1.
What is the InChIKey of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is AJKLLCRJAJIWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47F2N9O4S/c1-29-7-6-18-55-41(39(50-42(29)55)30-8-4-9-31(27-30)43(56)51-40-34(45)10-5-11-35(40)46)37-14-17-47-44(49-37)48-36-13-12-33(28-38(36)59-2)53-19-15-32(16-20-53)54-23-21-52(22-24-54)25-26-60(3,57)58/h4-14,17-18,27-28,32H,15-16,19-26H2,1-3H3,(H,51,56)(H,47,48,49).
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 835.98 g/mol, XLogP of 6.68, 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-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).