N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]benzamide

C23H20BrFN4O2 — CID 59585488

IUPACN-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Br)cn2)c(F)c1)N(C)C
InChIInChI=1S/C23H20BrFN4O2/c1-29(2)22(26)15-7-9-18(19(25)11-15)20(30)12-14-5-3-4-6-17(14)23(31)28-21-10-8-16(24)13-27-21/h3-11,13,26H,12H2,1-2H3,(H,27,28,31)/b26-22-
InChIKeyOKMWLSNVKHLHFZ-ROMGYVFFSA-N
MW483.34 g/mol
LogP4.55
Rot. Bonds6

About N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]benzamide

N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]benzamide (PubChem CID 59585488) has the molecular formula C23H20BrFN4O2 and a molecular weight of 483.34 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]benzamide
PubChem CID59585488
Molecular FormulaC23H20BrFN4O2
Molecular Weight483.34 g/mol
Exact Mass482.08
IUPAC NameN-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Br)cn2)c(F)c1)N(C)C
InChIInChI=1S/C23H20BrFN4O2/c1-29(2)22(26)15-7-9-18(19(25)11-15)20(30)12-14-5-3-4-6-17(14)23(31)28-21-10-8-16(24)13-27-21/h3-11,13,26H,12H2,1-2H3,(H,27,28,31)/b26-22-
InChIKeyOKMWLSNVKHLHFZ-ROMGYVFFSA-N
XLogP4.55
TPSA86.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.34
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]benzamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]benzamide (CID 59585488) is N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]benzamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]benzamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]benzamide is [H]/N=C(/c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Br)cn2)c(F)c1)N(C)C.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]benzamide?
The InChIKey is OKMWLSNVKHLHFZ-ROMGYVFFSA-N. The full InChI is InChI=1S/C23H20BrFN4O2/c1-29(2)22(26)15-7-9-18(19(25)11-15)20(30)12-14-5-3-4-6-17(14)23(31)28-21-10-8-16(24)13-27-21/h3-11,13,26H,12H2,1-2H3,(H,27,28,31)/b26-22-.
What are the key properties of N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]benzamide?
N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]benzamide has a molecular weight of 483.34 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 59585488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).