N-[3-[3-[4-[[2,6-difluoro-4-[3-[3-[4-[(2-methylphenyl)methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide

C57H42F2N8O6 — CID 139331854

IUPACN-[3-[3-[4-[[2,6-difluoro-4-[3-[3-[4-[(2-methylphenyl)methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(OCc4c(F)cc(N(C(=O)C=C)c5cccc(-n6c(=O)n(-c7ccc(OCc8ccccc8C)cc7)c7cnccc76)c5)cc4F)cc3)c3cnccc32)c1
InChIInChI=1S/C57H42F2N8O6/c1-4-54(68)62-38-12-8-13-41(28-38)66-50-24-26-60-32-52(50)64(56(66)70)40-18-22-46(23-19-40)73-35-47-48(58)30-44(31-49(47)59)63(55(69)5-2)42-14-9-15-43(29-42)67-51-25-27-61-33-53(51)65(57(67)71)39-16-20-45(21-17-39)72-34-37-11-7-6-10-36(37)3/h4-33H,1-2,34-35H2,3H3,(H,62,68)
InChIKeyQKPPEOTVWSACJG-UHFFFAOYSA-N
MW973.01 g/mol
LogP10.39
Rot. Bonds15

About N-[3-[3-[4-[[2,6-difluoro-4-[3-[3-[4-[(2-methylphenyl)methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide

N-[3-[3-[4-[[2,6-difluoro-4-[3-[3-[4-[(2-methylphenyl)methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide (PubChem CID 139331854) has the molecular formula C57H42F2N8O6 and a molecular weight of 973.01 g/mol. Its IUPAC name is N-[3-[3-[4-[[2,6-difluoro-4-[3-[3-[4-[(2-methylphenyl)methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3-[4-[[2,6-difluoro-4-[3-[3-[4-[(2-methylphenyl)methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
PubChem CID139331854
Molecular FormulaC57H42F2N8O6
Molecular Weight973.01 g/mol
Exact Mass972.32
IUPAC NameN-[3-[3-[4-[[2,6-difluoro-4-[3-[3-[4-[(2-methylphenyl)methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(OCc4c(F)cc(N(C(=O)C=C)c5cccc(-n6c(=O)n(-c7ccc(OCc8ccccc8C)cc7)c7cnccc76)c5)cc4F)cc3)c3cnccc32)c1
InChIInChI=1S/C57H42F2N8O6/c1-4-54(68)62-38-12-8-13-41(28-38)66-50-24-26-60-32-52(50)64(56(66)70)40-18-22-46(23-19-40)73-35-47-48(58)30-44(31-49(47)59)63(55(69)5-2)42-14-9-15-43(29-42)67-51-25-27-61-33-53(51)65(57(67)71)39-16-20-45(21-17-39)72-34-37-11-7-6-10-36(37)3/h4-33H,1-2,34-35H2,3H3,(H,62,68)
InChIKeyQKPPEOTVWSACJG-UHFFFAOYSA-N
XLogP10.39
TPSA147.51 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.01
LogP ≤ 510.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[3-[4-[[2,6-difluoro-4-[3-[3-[4-[(2-methylphenyl)methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-[[2,6-difluoro-4-[3-[3-[4-[(2-methylphenyl)methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[3-[4-[[2,6-difluoro-4-[3-[3-[4-[(2-methylphenyl)methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide (CID 139331854) is N-[3-[3-[4-[[2,6-difluoro-4-[3-[3-[4-[(2-methylphenyl)methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[3-[4-[[2,6-difluoro-4-[3-[3-[4-[(2-methylphenyl)methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[3-[4-[[2,6-difluoro-4-[3-[3-[4-[(2-methylphenyl)methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(OCc4c(F)cc(N(C(=O)C=C)c5cccc(-n6c(=O)n(-c7ccc(OCc8ccccc8C)cc7)c7cnccc76)c5)cc4F)cc3)c3cnccc32)c1.
What is the InChIKey of N-[3-[3-[4-[[2,6-difluoro-4-[3-[3-[4-[(2-methylphenyl)methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
The InChIKey is QKPPEOTVWSACJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42F2N8O6/c1-4-54(68)62-38-12-8-13-41(28-38)66-50-24-26-60-32-52(50)64(56(66)70)40-18-22-46(23-19-40)73-35-47-48(58)30-44(31-49(47)59)63(55(69)5-2)42-14-9-15-43(29-42)67-51-25-27-61-33-53(51)65(57(67)71)39-16-20-45(21-17-39)72-34-37-11-7-6-10-36(37)3/h4-33H,1-2,34-35H2,3H3,(H,62,68).
What are the key properties of N-[3-[3-[4-[[2,6-difluoro-4-[3-[3-[4-[(2-methylphenyl)methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
N-[3-[3-[4-[[2,6-difluoro-4-[3-[3-[4-[(2-methylphenyl)methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide has a molecular weight of 973.01 g/mol, XLogP of 10.39, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-[[2,6-difluoro-4-[3-[3-[4-[(2-methylphenyl)methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 139331854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).