N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-5-methyl-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

C44H47F2N9O4S — CID 59452774

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-5-methyl-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)c(C)cc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C44H47F2N9O4S/c1-29-26-36(38(59-2)28-37(29)54-18-14-32(15-19-54)53-22-20-52(21-23-53)24-25-60(3,57)58)49-44-47-16-13-35(48-44)42-40(50-39-12-4-5-17-55(39)42)30-8-6-9-31(27-30)43(56)51-41-33(45)10-7-11-34(41)46/h4-13,16-17,26-28,32H,14-15,18-25H2,1-3H3,(H,51,56)(H,47,48,49)
InChIKeyRTSXEVUMIHTTTL-UHFFFAOYSA-N
MW835.98 g/mol
LogP6.68
Rot. Bonds12

About N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-5-methyl-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-[3-[2-[2-methoxy-5-methyl-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 59452774) 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-5-methyl-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-[3-[2-[2-methoxy-5-methyl-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452774
Molecular FormulaC44H47F2N9O4S
Molecular Weight835.98 g/mol
Exact Mass835.34
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-5-methyl-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)c(C)cc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C44H47F2N9O4S/c1-29-26-36(38(59-2)28-37(29)54-18-14-32(15-19-54)53-22-20-52(21-23-53)24-25-60(3,57)58)49-44-47-16-13-35(48-44)42-40(50-39-12-4-5-17-55(39)42)30-8-6-9-31(27-30)43(56)51-41-33(45)10-7-11-34(41)46/h4-13,16-17,26-28,32H,14-15,18-25H2,1-3H3,(H,51,56)(H,47,48,49)
InChIKeyRTSXEVUMIHTTTL-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-5-methyl-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-[3-[2-[2-methoxy-5-methyl-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-[3-[2-[2-methoxy-5-methyl-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452774) is N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-5-methyl-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-[3-[2-[2-methoxy-5-methyl-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-[3-[2-[2-methoxy-5-methyl-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)c(C)cc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.
What is the InChIKey of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-5-methyl-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 RTSXEVUMIHTTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47F2N9O4S/c1-29-26-36(38(59-2)28-37(29)54-18-14-32(15-19-54)53-22-20-52(21-23-53)24-25-60(3,57)58)49-44-47-16-13-35(48-44)42-40(50-39-12-4-5-17-55(39)42)30-8-6-9-31(27-30)43(56)51-41-33(45)10-7-11-34(41)46/h4-13,16-17,26-28,32H,14-15,18-25H2,1-3H3,(H,51,56)(H,47,48,49).
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-5-methyl-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-[3-[2-[2-methoxy-5-methyl-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 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-5-methyl-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 59452774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).