N-[5-[(E)-2-(5-amino-2-bromo-4-fluorophenyl)prop-1-enyl]-2-chloro-4-pyridinyl]-N-methylformamide

C16H14BrClFN3O — CID 155198298

IUPACN-[5-[(E)-2-(5-amino-2-bromo-4-fluorophenyl)prop-1-enyl]-2-chloro-4-pyridinyl]-N-methylformamide
SMILESC/C(=C\c1cnc(Cl)cc1N(C)C=O)c1cc(N)c(F)cc1Br
InChIInChI=1S/C16H14BrClFN3O/c1-9(11-4-14(20)13(19)5-12(11)17)3-10-7-21-16(18)6-15(10)22(2)8-23/h3-8H,20H2,1-2H3/b9-3+
InChIKeyLAZWNEDQKIGEAH-YCRREMRBSA-N
MW398.66 g/mol
LogP4.37
Rot. Bonds4

About N-[5-[(E)-2-(5-amino-2-bromo-4-fluorophenyl)prop-1-enyl]-2-chloro-4-pyridinyl]-N-methylformamide

N-[5-[(E)-2-(5-amino-2-bromo-4-fluorophenyl)prop-1-enyl]-2-chloro-4-pyridinyl]-N-methylformamide (PubChem CID 155198298) has the molecular formula C16H14BrClFN3O and a molecular weight of 398.66 g/mol. Its IUPAC name is N-[5-[(E)-2-(5-amino-2-bromo-4-fluorophenyl)prop-1-enyl]-2-chloro-4-pyridinyl]-N-methylformamide.

Molecular Properties

Compound NameN-[5-[(E)-2-(5-amino-2-bromo-4-fluorophenyl)prop-1-enyl]-2-chloro-4-pyridinyl]-N-methylformamide
PubChem CID155198298
Molecular FormulaC16H14BrClFN3O
Molecular Weight398.66 g/mol
Exact Mass397.00
IUPAC NameN-[5-[(E)-2-(5-amino-2-bromo-4-fluorophenyl)prop-1-enyl]-2-chloro-4-pyridinyl]-N-methylformamide
SMILESC/C(=C\c1cnc(Cl)cc1N(C)C=O)c1cc(N)c(F)cc1Br
InChIInChI=1S/C16H14BrClFN3O/c1-9(11-4-14(20)13(19)5-12(11)17)3-10-7-21-16(18)6-15(10)22(2)8-23/h3-8H,20H2,1-2H3/b9-3+
InChIKeyLAZWNEDQKIGEAH-YCRREMRBSA-N
XLogP4.37
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.66
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-2-(5-amino-2-bromo-4-fluorophenyl)prop-1-enyl]-2-chloro-4-pyridinyl]-N-methylformamide?
The IUPAC name of N-[5-[(E)-2-(5-amino-2-bromo-4-fluorophenyl)prop-1-enyl]-2-chloro-4-pyridinyl]-N-methylformamide (CID 155198298) is N-[5-[(E)-2-(5-amino-2-bromo-4-fluorophenyl)prop-1-enyl]-2-chloro-4-pyridinyl]-N-methylformamide.
What is the SMILES notation for N-[5-[(E)-2-(5-amino-2-bromo-4-fluorophenyl)prop-1-enyl]-2-chloro-4-pyridinyl]-N-methylformamide?
The canonical SMILES for N-[5-[(E)-2-(5-amino-2-bromo-4-fluorophenyl)prop-1-enyl]-2-chloro-4-pyridinyl]-N-methylformamide is C/C(=C\c1cnc(Cl)cc1N(C)C=O)c1cc(N)c(F)cc1Br.
What is the InChIKey of N-[5-[(E)-2-(5-amino-2-bromo-4-fluorophenyl)prop-1-enyl]-2-chloro-4-pyridinyl]-N-methylformamide?
The InChIKey is LAZWNEDQKIGEAH-YCRREMRBSA-N. The full InChI is InChI=1S/C16H14BrClFN3O/c1-9(11-4-14(20)13(19)5-12(11)17)3-10-7-21-16(18)6-15(10)22(2)8-23/h3-8H,20H2,1-2H3/b9-3+.
What are the key properties of N-[5-[(E)-2-(5-amino-2-bromo-4-fluorophenyl)prop-1-enyl]-2-chloro-4-pyridinyl]-N-methylformamide?
N-[5-[(E)-2-(5-amino-2-bromo-4-fluorophenyl)prop-1-enyl]-2-chloro-4-pyridinyl]-N-methylformamide has a molecular weight of 398.66 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-2-(5-amino-2-bromo-4-fluorophenyl)prop-1-enyl]-2-chloro-4-pyridinyl]-N-methylformamide is sourced from PubChem (CID 155198298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).