5-bromo-2-[(5-ethenyl-3-methyl-2-pyridinyl)amino]-3,4-difluoro-N-methoxybenzamide

C16H14BrF2N3O2 — CID 89277335

IUPAC5-bromo-2-[(5-ethenyl-3-methyl-2-pyridinyl)amino]-3,4-difluoro-N-methoxybenzamide
SMILESC=Cc1cnc(Nc2c(C(=O)NOC)cc(Br)c(F)c2F)c(C)c1
InChIInChI=1S/C16H14BrF2N3O2/c1-4-9-5-8(2)15(20-7-9)21-14-10(16(23)22-24-3)6-11(17)12(18)13(14)19/h4-7H,1H2,2-3H3,(H,20,21)(H,22,23)
InChIKeyZAXOPPOYHCJQCF-UHFFFAOYSA-N
MW398.21 g/mol
LogP4.11
Rot. Bonds5

About 5-bromo-2-[(5-ethenyl-3-methyl-2-pyridinyl)amino]-3,4-difluoro-N-methoxybenzamide

5-bromo-2-[(5-ethenyl-3-methyl-2-pyridinyl)amino]-3,4-difluoro-N-methoxybenzamide (PubChem CID 89277335) has the molecular formula C16H14BrF2N3O2 and a molecular weight of 398.21 g/mol. Its IUPAC name is 5-bromo-2-[(5-ethenyl-3-methyl-2-pyridinyl)amino]-3,4-difluoro-N-methoxybenzamide.

Molecular Properties

Compound Name5-bromo-2-[(5-ethenyl-3-methyl-2-pyridinyl)amino]-3,4-difluoro-N-methoxybenzamide
PubChem CID89277335
Molecular FormulaC16H14BrF2N3O2
Molecular Weight398.21 g/mol
Exact Mass397.02
IUPAC Name5-bromo-2-[(5-ethenyl-3-methyl-2-pyridinyl)amino]-3,4-difluoro-N-methoxybenzamide
SMILESC=Cc1cnc(Nc2c(C(=O)NOC)cc(Br)c(F)c2F)c(C)c1
InChIInChI=1S/C16H14BrF2N3O2/c1-4-9-5-8(2)15(20-7-9)21-14-10(16(23)22-24-3)6-11(17)12(18)13(14)19/h4-7H,1H2,2-3H3,(H,20,21)(H,22,23)
InChIKeyZAXOPPOYHCJQCF-UHFFFAOYSA-N
XLogP4.11
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.21
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-bromo-2-[(5-ethenyl-3-methyl-2-pyridinyl)amino]-3,4-difluoro-N-methoxybenzamide 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 5-bromo-2-[(5-ethenyl-3-methyl-2-pyridinyl)amino]-3,4-difluoro-N-methoxybenzamide?
The IUPAC name of 5-bromo-2-[(5-ethenyl-3-methyl-2-pyridinyl)amino]-3,4-difluoro-N-methoxybenzamide (CID 89277335) is 5-bromo-2-[(5-ethenyl-3-methyl-2-pyridinyl)amino]-3,4-difluoro-N-methoxybenzamide.
What is the SMILES notation for 5-bromo-2-[(5-ethenyl-3-methyl-2-pyridinyl)amino]-3,4-difluoro-N-methoxybenzamide?
The canonical SMILES for 5-bromo-2-[(5-ethenyl-3-methyl-2-pyridinyl)amino]-3,4-difluoro-N-methoxybenzamide is C=Cc1cnc(Nc2c(C(=O)NOC)cc(Br)c(F)c2F)c(C)c1.
What is the InChIKey of 5-bromo-2-[(5-ethenyl-3-methyl-2-pyridinyl)amino]-3,4-difluoro-N-methoxybenzamide?
The InChIKey is ZAXOPPOYHCJQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF2N3O2/c1-4-9-5-8(2)15(20-7-9)21-14-10(16(23)22-24-3)6-11(17)12(18)13(14)19/h4-7H,1H2,2-3H3,(H,20,21)(H,22,23).
What are the key properties of 5-bromo-2-[(5-ethenyl-3-methyl-2-pyridinyl)amino]-3,4-difluoro-N-methoxybenzamide?
5-bromo-2-[(5-ethenyl-3-methyl-2-pyridinyl)amino]-3,4-difluoro-N-methoxybenzamide has a molecular weight of 398.21 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(5-ethenyl-3-methyl-2-pyridinyl)amino]-3,4-difluoro-N-methoxybenzamide is sourced from PubChem (CID 89277335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).