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

C43H44F3N8O2+ — CID 87550010

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[4-[1-(2-fluoroethyl)-4-piperidin-4-ylpiperidin-1-ium-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc([N+]2(CCF)CCC(C3CCNCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C43H43F3N8O2/c1-56-37-27-32(54(25-18-44)23-16-29(17-24-54)28-13-19-47-20-14-28)11-12-35(37)49-43-48-21-15-36(50-43)41-39(51-38-10-2-3-22-53(38)41)30-6-4-7-31(26-30)42(55)52-40-33(45)8-5-9-34(40)46/h2-12,15,21-22,26-29,47H,13-14,16-20,23-25H2,1H3,(H-,48,49,50,52,55)/p+1
InChIKeyQDGAPVVKUFGQMB-UHFFFAOYSA-O
MW761.87 g/mol
LogP8.43
Rot. Bonds11

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

N-(2,6-difluorophenyl)-3-[3-[2-[4-[1-(2-fluoroethyl)-4-piperidin-4-ylpiperidin-1-ium-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 87550010) has the molecular formula C43H44F3N8O2+ and a molecular weight of 761.87 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[4-[1-(2-fluoroethyl)-4-piperidin-4-ylpiperidin-1-ium-1-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-(2-fluoroethyl)-4-piperidin-4-ylpiperidin-1-ium-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID87550010
Molecular FormulaC43H44F3N8O2+
Molecular Weight761.87 g/mol
Exact Mass761.35
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[4-[1-(2-fluoroethyl)-4-piperidin-4-ylpiperidin-1-ium-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc([N+]2(CCF)CCC(C3CCNCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C43H43F3N8O2/c1-56-37-27-32(54(25-18-44)23-16-29(17-24-54)28-13-19-47-20-14-28)11-12-35(37)49-43-48-21-15-36(50-43)41-39(51-38-10-2-3-22-53(38)41)30-6-4-7-31(26-30)42(55)52-40-33(45)8-5-9-34(40)46/h2-12,15,21-22,26-29,47H,13-14,16-20,23-25H2,1H3,(H-,48,49,50,52,55)/p+1
InChIKeyQDGAPVVKUFGQMB-UHFFFAOYSA-O
XLogP8.43
TPSA105.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.87
LogP ≤ 58.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[4-[1-(2-fluoroethyl)-4-piperidin-4-ylpiperidin-1-ium-1-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-(2-fluoroethyl)-4-piperidin-4-ylpiperidin-1-ium-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 87550010) is N-(2,6-difluorophenyl)-3-[3-[2-[4-[1-(2-fluoroethyl)-4-piperidin-4-ylpiperidin-1-ium-1-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-(2-fluoroethyl)-4-piperidin-4-ylpiperidin-1-ium-1-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-(2-fluoroethyl)-4-piperidin-4-ylpiperidin-1-ium-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is COc1cc([N+]2(CCF)CCC(C3CCNCC3)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-fluoroethyl)-4-piperidin-4-ylpiperidin-1-ium-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is QDGAPVVKUFGQMB-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H43F3N8O2/c1-56-37-27-32(54(25-18-44)23-16-29(17-24-54)28-13-19-47-20-14-28)11-12-35(37)49-43-48-21-15-36(50-43)41-39(51-38-10-2-3-22-53(38)41)30-6-4-7-31(26-30)42(55)52-40-33(45)8-5-9-34(40)46/h2-12,15,21-22,26-29,47H,13-14,16-20,23-25H2,1H3,(H-,48,49,50,52,55)/p+1.
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[4-[1-(2-fluoroethyl)-4-piperidin-4-ylpiperidin-1-ium-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[3-[2-[4-[1-(2-fluoroethyl)-4-piperidin-4-ylpiperidin-1-ium-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 761.87 g/mol, XLogP of 8.43, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-3-[3-[2-[4-[1-(2-fluoroethyl)-4-piperidin-4-ylpiperidin-1-ium-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 87550010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).