N-[4-[(2-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]prop-2-enamide

C15H12BrFN2O2 — CID 167449635

IUPACN-[4-[(2-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OCc2cccnc2Br)c(F)c1
InChIInChI=1S/C15H12BrFN2O2/c1-2-14(20)19-11-5-6-13(12(17)8-11)21-9-10-4-3-7-18-15(10)16/h2-8H,1,9H2,(H,19,20)
InChIKeyGPGVNSNUCJWDFU-UHFFFAOYSA-N
MW351.18 g/mol
LogP3.69
Rot. Bonds5

About N-[4-[(2-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]prop-2-enamide

N-[4-[(2-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]prop-2-enamide (PubChem CID 167449635) has the molecular formula C15H12BrFN2O2 and a molecular weight of 351.18 g/mol. Its IUPAC name is N-[4-[(2-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(2-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]prop-2-enamide
PubChem CID167449635
Molecular FormulaC15H12BrFN2O2
Molecular Weight351.18 g/mol
Exact Mass350.01
IUPAC NameN-[4-[(2-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OCc2cccnc2Br)c(F)c1
InChIInChI=1S/C15H12BrFN2O2/c1-2-14(20)19-11-5-6-13(12(17)8-11)21-9-10-4-3-7-18-15(10)16/h2-8H,1,9H2,(H,19,20)
InChIKeyGPGVNSNUCJWDFU-UHFFFAOYSA-N
XLogP3.69
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.18
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-fluoro-4-[(2-methyl-3-pyridinyl)methoxy]phenyl]prop-2-enamide
CID 167449682
N-[4-[(2-chloro-3-pyridinyl)methoxy]-3-fluorophenyl]prop-2-enamide
CID 167449544
N-[4-[(6-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]prop-2-enamide
CID 167449731
N-[4-[(2,5-dichlorophenyl)methoxy]-3-fluorophenyl]prop-2-enamide
CID 167449588
N-[4-[(2-chloro-4-cyanophenyl)methoxy]-3-fluorophenyl]prop-2-enamide
CID 167449801
N-[4-[(3-ethynylphenyl)methoxy]-3-fluorophenyl]prop-2-enamide
CID 167449764
N-[4-[(2-chloro-3-fluorophenyl)methoxy]-3-cyanophenyl]prop-2-enamide
CID 167449537
N-[3-fluoro-4-(4-fluorophenoxy)phenyl]prop-2-enamide
CID 167449680
N-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2,3-dihydroxy-3-methylbutanamide
CID 166253172
4-amino-N-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]butanamide;dihydrochloride
CID 119898314
N-(3,4-diethoxyphenyl)prop-2-enamide
CID 43616319
N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174624

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[4-[(2-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]prop-2-enamide (CID 167449635) is N-[4-[(2-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(2-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(2-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1ccc(OCc2cccnc2Br)c(F)c1.
What is the InChIKey of N-[4-[(2-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]prop-2-enamide?
The InChIKey is GPGVNSNUCJWDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O2/c1-2-14(20)19-11-5-6-13(12(17)8-11)21-9-10-4-3-7-18-15(10)16/h2-8H,1,9H2,(H,19,20).
What are the key properties of N-[4-[(2-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]prop-2-enamide?
N-[4-[(2-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]prop-2-enamide has a molecular weight of 351.18 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 167449635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).