N-(2,6-difluorophenyl)-5-[3-[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide

C39H36F3N7O3 — CID 59452850

IUPACN-(2,6-difluorophenyl)-5-[3-[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide
SMILESCOc1cc(C2CCN(CCF)CC2)ccc1Nc1nccc(-c2c(-c3ccc(OC)c(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C39H36F3N7O3/c1-51-32-12-10-26(22-27(32)38(50)47-36-28(41)6-5-7-29(36)42)35-37(49-18-4-3-8-34(49)46-35)31-13-17-43-39(45-31)44-30-11-9-25(23-33(30)52-2)24-14-19-48(20-15-24)21-16-40/h3-13,17-18,22-24H,14-16,19-21H2,1-2H3,(H,47,50)(H,43,44,45)
InChIKeyPWHFGNAWONSPIB-UHFFFAOYSA-N
MW707.76 g/mol
LogP7.90
Rot. Bonds11

About N-(2,6-difluorophenyl)-5-[3-[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide

N-(2,6-difluorophenyl)-5-[3-[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide (PubChem CID 59452850) has the molecular formula C39H36F3N7O3 and a molecular weight of 707.76 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-5-[3-[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-5-[3-[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide
PubChem CID59452850
Molecular FormulaC39H36F3N7O3
Molecular Weight707.76 g/mol
Exact Mass707.28
IUPAC NameN-(2,6-difluorophenyl)-5-[3-[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide
SMILESCOc1cc(C2CCN(CCF)CC2)ccc1Nc1nccc(-c2c(-c3ccc(OC)c(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C39H36F3N7O3/c1-51-32-12-10-26(22-27(32)38(50)47-36-28(41)6-5-7-29(36)42)35-37(49-18-4-3-8-34(49)46-35)31-13-17-43-39(45-31)44-30-11-9-25(23-33(30)52-2)24-14-19-48(20-15-24)21-16-40/h3-13,17-18,22-24H,14-16,19-21H2,1-2H3,(H,47,50)(H,43,44,45)
InChIKeyPWHFGNAWONSPIB-UHFFFAOYSA-N
XLogP7.90
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.76
LogP ≤ 57.90
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)-5-[3-[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide?
The IUPAC name of N-(2,6-difluorophenyl)-5-[3-[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide (CID 59452850) is N-(2,6-difluorophenyl)-5-[3-[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-5-[3-[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-5-[3-[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide is COc1cc(C2CCN(CCF)CC2)ccc1Nc1nccc(-c2c(-c3ccc(OC)c(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.
What is the InChIKey of N-(2,6-difluorophenyl)-5-[3-[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide?
The InChIKey is PWHFGNAWONSPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F3N7O3/c1-51-32-12-10-26(22-27(32)38(50)47-36-28(41)6-5-7-29(36)42)35-37(49-18-4-3-8-34(49)46-35)31-13-17-43-39(45-31)44-30-11-9-25(23-33(30)52-2)24-14-19-48(20-15-24)21-16-40/h3-13,17-18,22-24H,14-16,19-21H2,1-2H3,(H,47,50)(H,43,44,45).
What are the key properties of N-(2,6-difluorophenyl)-5-[3-[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide?
N-(2,6-difluorophenyl)-5-[3-[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide has a molecular weight of 707.76 g/mol, XLogP of 7.90, 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)-5-[3-[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 59452850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).