N-(2,3-difluorophenyl)-3-[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

C44H46F2N8O4S — CID 68723000

IUPACN-(2,3-difluorophenyl)-3-[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)Nc4cccc(F)c4F)c3)nc3ccccn23)n1
InChIInChI=1S/C44H46F2N8O4S/c1-58-38-28-33(53-24-17-32(18-25-53)52-22-15-29(16-23-52)19-26-59(2,56)57)12-13-35(38)49-44-47-20-14-37(50-44)42-41(51-39-11-3-4-21-54(39)42)30-7-5-8-31(27-30)43(55)48-36-10-6-9-34(45)40(36)46/h3-14,20-21,27-29,32H,15-19,22-26H2,1-2H3,(H,48,55)(H,47,49,50)
InChIKeyFFJNBUJAYRFFLM-UHFFFAOYSA-N
MW820.97 g/mol
LogP7.86
Rot. Bonds12

About N-(2,3-difluorophenyl)-3-[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-(2,3-difluorophenyl)-3-[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 68723000) has the molecular formula C44H46F2N8O4S and a molecular weight of 820.97 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-3-[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-(2,3-difluorophenyl)-3-[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 CID68723000
Molecular FormulaC44H46F2N8O4S
Molecular Weight820.97 g/mol
Exact Mass820.33
IUPAC NameN-(2,3-difluorophenyl)-3-[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)Nc4cccc(F)c4F)c3)nc3ccccn23)n1
InChIInChI=1S/C44H46F2N8O4S/c1-58-38-28-33(53-24-17-32(18-25-53)52-22-15-29(16-23-52)19-26-59(2,56)57)12-13-35(38)49-44-47-20-14-37(50-44)42-41(51-39-11-3-4-21-54(39)42)30-7-5-8-31(27-30)43(55)48-36-10-6-9-34(45)40(36)46/h3-14,20-21,27-29,32H,15-19,22-26H2,1-2H3,(H,48,55)(H,47,49,50)
InChIKeyFFJNBUJAYRFFLM-UHFFFAOYSA-N
XLogP7.86
TPSA134.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.97
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 25123829
3-[3-[2-[4-[4-(azepan-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide
CID 59452832
N-(4-chloro-2-fluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59860265
N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[1-(2-methylsulfonylethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452695
N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452791
N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452719
N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[(2S)-2-methylmorpholin-4-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 71044057
N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[1-(2-fluoroethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452746
N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452959
N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-5-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 71165205
N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452740
N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methoxy-4-[(3S)-4-(2-methylsulfonylethyl)-3-propan-2-ylpiperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452920

Frequently Asked Questions

What is the IUPAC name of N-(2,3-difluorophenyl)-3-[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-(2,3-difluorophenyl)-3-[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 68723000) is N-(2,3-difluorophenyl)-3-[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-(2,3-difluorophenyl)-3-[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-(2,3-difluorophenyl)-3-[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)Nc4cccc(F)c4F)c3)nc3ccccn23)n1.
What is the InChIKey of N-(2,3-difluorophenyl)-3-[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 FFJNBUJAYRFFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46F2N8O4S/c1-58-38-28-33(53-24-17-32(18-25-53)52-22-15-29(16-23-52)19-26-59(2,56)57)12-13-35(38)49-44-47-20-14-37(50-44)42-41(51-39-11-3-4-21-54(39)42)30-7-5-8-31(27-30)43(55)48-36-10-6-9-34(45)40(36)46/h3-14,20-21,27-29,32H,15-19,22-26H2,1-2H3,(H,48,55)(H,47,49,50).
What are the key properties of N-(2,3-difluorophenyl)-3-[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-(2,3-difluorophenyl)-3-[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 820.97 g/mol, XLogP of 7.86, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-difluorophenyl)-3-[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 68723000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).