N-[3-[3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide

C28H20ClFN4O3 — CID 129032019

IUPACN-[3-[3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(OCc4ccccc4F)c(Cl)c3)c3cnccc32)c1
InChIInChI=1S/C28H20ClFN4O3/c1-2-27(35)32-19-7-5-8-20(14-19)33-24-12-13-31-16-25(24)34(28(33)36)21-10-11-26(22(29)15-21)37-17-18-6-3-4-9-23(18)30/h2-16H,1,17H2,(H,32,35)
InChIKeyHAUBKCXJEZLVNY-UHFFFAOYSA-N
MW514.94 g/mol
LogP5.67
Rot. Bonds7

About N-[3-[3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide

N-[3-[3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide (PubChem CID 129032019) has the molecular formula C28H20ClFN4O3 and a molecular weight of 514.94 g/mol. Its IUPAC name is N-[3-[3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
PubChem CID129032019
Molecular FormulaC28H20ClFN4O3
Molecular Weight514.94 g/mol
Exact Mass514.12
IUPAC NameN-[3-[3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(OCc4ccccc4F)c(Cl)c3)c3cnccc32)c1
InChIInChI=1S/C28H20ClFN4O3/c1-2-27(35)32-19-7-5-8-20(14-19)33-24-12-13-31-16-25(24)34(28(33)36)21-10-11-26(22(29)15-21)37-17-18-6-3-4-9-23(18)30/h2-16H,1,17H2,(H,32,35)
InChIKeyHAUBKCXJEZLVNY-UHFFFAOYSA-N
XLogP5.67
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.94
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide (CID 129032019) is N-[3-[3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(OCc4ccccc4F)c(Cl)c3)c3cnccc32)c1.
What is the InChIKey of N-[3-[3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
The InChIKey is HAUBKCXJEZLVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClFN4O3/c1-2-27(35)32-19-7-5-8-20(14-19)33-24-12-13-31-16-25(24)34(28(33)36)21-10-11-26(22(29)15-21)37-17-18-6-3-4-9-23(18)30/h2-16H,1,17H2,(H,32,35).
What are the key properties of N-[3-[3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
N-[3-[3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide has a molecular weight of 514.94 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 129032019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).