N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-chloropyridine-3-carboxamide

C20H14BrClFN3O2 — CID 5022163

IUPACN-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-chloropyridine-3-carboxamide
SMILESO=C(NN=Cc1ccc(OCc2ccccc2F)c(Br)c1)c1cccnc1Cl
InChIInChI=1S/C20H14BrClFN3O2/c21-16-10-13(11-25-26-20(27)15-5-3-9-24-19(15)22)7-8-18(16)28-12-14-4-1-2-6-17(14)23/h1-11H,12H2,(H,26,27)
InChIKeyJCLULIRHPIGJLI-UHFFFAOYSA-N
MW462.71 g/mol
LogP4.98
Rot. Bonds6

About N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-chloropyridine-3-carboxamide

N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-chloropyridine-3-carboxamide (PubChem CID 5022163) has the molecular formula C20H14BrClFN3O2 and a molecular weight of 462.71 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-chloropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-chloropyridine-3-carboxamide
PubChem CID5022163
Molecular FormulaC20H14BrClFN3O2
Molecular Weight462.71 g/mol
Exact Mass460.99
IUPAC NameN-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-chloropyridine-3-carboxamide
SMILESO=C(NN=Cc1ccc(OCc2ccccc2F)c(Br)c1)c1cccnc1Cl
InChIInChI=1S/C20H14BrClFN3O2/c21-16-10-13(11-25-26-20(27)15-5-3-9-24-19(15)22)7-8-18(16)28-12-14-4-1-2-6-17(14)23/h1-11H,12H2,(H,26,27)
InChIKeyJCLULIRHPIGJLI-UHFFFAOYSA-N
XLogP4.98
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.71
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3445415
2-chloro-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 110509220
2,4-dichloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 110338078
N-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-chloropyridine-3-carboxamide
CID 3927384
N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126333322
N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide
CID 19657377
N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide
CID 135833062
N-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-chloropyridine-3-carboxamide
CID 3295485
N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,4-dichlorobenzamide
CID 4535332
N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126317283
2-bromo-N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 3834787
2-chloro-N-[[3-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]pyridine-3-carboxamide
CID 3467795

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-chloropyridine-3-carboxamide?
The IUPAC name of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-chloropyridine-3-carboxamide (CID 5022163) is N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-chloropyridine-3-carboxamide.
What is the SMILES notation for N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-chloropyridine-3-carboxamide?
The canonical SMILES for N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-chloropyridine-3-carboxamide is O=C(NN=Cc1ccc(OCc2ccccc2F)c(Br)c1)c1cccnc1Cl.
What is the InChIKey of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-chloropyridine-3-carboxamide?
The InChIKey is JCLULIRHPIGJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrClFN3O2/c21-16-10-13(11-25-26-20(27)15-5-3-9-24-19(15)22)7-8-18(16)28-12-14-4-1-2-6-17(14)23/h1-11H,12H2,(H,26,27).
What are the key properties of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-chloropyridine-3-carboxamide?
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-chloropyridine-3-carboxamide has a molecular weight of 462.71 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-chloropyridine-3-carboxamide is sourced from PubChem (CID 5022163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).