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

C43H43F3N8O2 — CID 59452856

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[4-[1-[1-(2-fluoroethyl)piperidin-4-yl]piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(C2CCN(C3CCN(CCF)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C43H43F3N8O2/c1-56-37-27-29(28-14-23-53(24-15-28)32-16-21-52(22-17-32)25-18-44)11-12-35(37)48-43-47-19-13-36(49-43)41-39(50-38-10-2-3-20-54(38)41)30-6-4-7-31(26-30)42(55)51-40-33(45)8-5-9-34(40)46/h2-13,19-20,26-28,32H,14-18,21-25H2,1H3,(H,51,55)(H,47,48,49)
InChIKeyVMVAXVQCRBDHOB-UHFFFAOYSA-N
MW760.87 g/mol
LogP8.35
Rot. Bonds11

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

N-(2,6-difluorophenyl)-3-[3-[2-[4-[1-[1-(2-fluoroethyl)piperidin-4-yl]piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452856) has the molecular formula C43H43F3N8O2 and a molecular weight of 760.87 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[4-[1-[1-(2-fluoroethyl)piperidin-4-yl]piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-3-[3-[2-[4-[1-[1-(2-fluoroethyl)piperidin-4-yl]piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452856
Molecular FormulaC43H43F3N8O2
Molecular Weight760.87 g/mol
Exact Mass760.35
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[4-[1-[1-(2-fluoroethyl)piperidin-4-yl]piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(C2CCN(C3CCN(CCF)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C43H43F3N8O2/c1-56-37-27-29(28-14-23-53(24-15-28)32-16-21-52(22-17-32)25-18-44)11-12-35(37)48-43-47-19-13-36(49-43)41-39(50-38-10-2-3-20-54(38)41)30-6-4-7-31(26-30)42(55)51-40-33(45)8-5-9-34(40)46/h2-13,19-20,26-28,32H,14-18,21-25H2,1H3,(H,51,55)(H,47,48,49)
InChIKeyVMVAXVQCRBDHOB-UHFFFAOYSA-N
XLogP8.35
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.87
LogP ≤ 58.35
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-[1-(2-fluoroethyl)piperidin-4-yl]piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[4-[1-[1-(2-fluoroethyl)piperidin-4-yl]piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452856) is N-(2,6-difluorophenyl)-3-[3-[2-[4-[1-[1-(2-fluoroethyl)piperidin-4-yl]piperidin-4-yl]-2-methoxyanilino]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-[1-(2-fluoroethyl)piperidin-4-yl]piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-3-[3-[2-[4-[1-[1-(2-fluoroethyl)piperidin-4-yl]piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is COc1cc(C2CCN(C3CCN(CCF)CC3)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-[1-(2-fluoroethyl)piperidin-4-yl]piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is VMVAXVQCRBDHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43F3N8O2/c1-56-37-27-29(28-14-23-53(24-15-28)32-16-21-52(22-17-32)25-18-44)11-12-35(37)48-43-47-19-13-36(49-43)41-39(50-38-10-2-3-20-54(38)41)30-6-4-7-31(26-30)42(55)51-40-33(45)8-5-9-34(40)46/h2-13,19-20,26-28,32H,14-18,21-25H2,1H3,(H,51,55)(H,47,48,49).
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[4-[1-[1-(2-fluoroethyl)piperidin-4-yl]piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[3-[2-[4-[1-[1-(2-fluoroethyl)piperidin-4-yl]piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 760.87 g/mol, XLogP of 8.35, 11 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-[1-(2-fluoroethyl)piperidin-4-yl]piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).