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

C41H41F2N7O3S — CID 59452594

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-propylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCCCc1cc(C2CCN(CCS(C)(=O)=O)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C41H41F2N7O3S/c1-3-8-29-25-28(27-17-21-49(22-18-27)23-24-54(2,52)53)14-15-34(29)45-41-44-19-16-35(46-41)39-37(47-36-13-4-5-20-50(36)39)30-9-6-10-31(26-30)40(51)48-38-32(42)11-7-12-33(38)43/h4-7,9-16,19-20,25-27H,3,8,17-18,21-24H2,1-2H3,(H,48,51)(H,44,45,46)
InChIKeyAUBXJOFOBJAUKI-UHFFFAOYSA-N
MW749.89 g/mol
LogP7.91
Rot. Bonds12

About N-(2,6-difluorophenyl)-3-[3-[2-[4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-propylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

N-(2,6-difluorophenyl)-3-[3-[2-[4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-propylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452594) has the molecular formula C41H41F2N7O3S and a molecular weight of 749.89 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-propylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-3-[3-[2-[4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-propylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452594
Molecular FormulaC41H41F2N7O3S
Molecular Weight749.89 g/mol
Exact Mass749.30
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-propylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCCCc1cc(C2CCN(CCS(C)(=O)=O)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C41H41F2N7O3S/c1-3-8-29-25-28(27-17-21-49(22-18-27)23-24-54(2,52)53)14-15-34(29)45-41-44-19-16-35(46-41)39-37(47-36-13-4-5-20-50(36)39)30-9-6-10-31(26-30)40(51)48-38-32(42)11-7-12-33(38)43/h4-7,9-16,19-20,25-27H,3,8,17-18,21-24H2,1-2H3,(H,48,51)(H,44,45,46)
InChIKeyAUBXJOFOBJAUKI-UHFFFAOYSA-N
XLogP7.91
TPSA121.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.89
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-propylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-propylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452594) is N-(2,6-difluorophenyl)-3-[3-[2-[4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-propylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-3-[3-[2-[4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-propylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-3-[3-[2-[4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-propylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is CCCc1cc(C2CCN(CCS(C)(=O)=O)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.
What is the InChIKey of N-(2,6-difluorophenyl)-3-[3-[2-[4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-propylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is AUBXJOFOBJAUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41F2N7O3S/c1-3-8-29-25-28(27-17-21-49(22-18-27)23-24-54(2,52)53)14-15-34(29)45-41-44-19-16-35(46-41)39-37(47-36-13-4-5-20-50(36)39)30-9-6-10-31(26-30)40(51)48-38-32(42)11-7-12-33(38)43/h4-7,9-16,19-20,25-27H,3,8,17-18,21-24H2,1-2H3,(H,48,51)(H,44,45,46).
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-propylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[3-[2-[4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-propylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 749.89 g/mol, XLogP of 7.91, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-3-[3-[2-[4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-propylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).