N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide

C22H19BrFN5O2 — CID 10206282

IUPACN-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cn2)c(F)c1)N(C)C
InChIInChI=1S/C22H19BrFN5O2/c1-29(2)20(25)13-7-9-15(17(24)11-13)21(30)27-18-6-4-3-5-16(18)22(31)28-19-10-8-14(23)12-26-19/h3-12,25H,1-2H3,(H,27,30)(H,26,28,31)/b25-20-
InChIKeyQURGCMNHFSNAEM-QQTULTPQSA-N
MW484.33 g/mol
LogP4.37
Rot. Bonds5

About N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide

N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide (PubChem CID 10206282) has the molecular formula C22H19BrFN5O2 and a molecular weight of 484.33 g/mol. Its IUPAC name is N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
PubChem CID10206282
Molecular FormulaC22H19BrFN5O2
Molecular Weight484.33 g/mol
Exact Mass483.07
IUPAC NameN-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cn2)c(F)c1)N(C)C
InChIInChI=1S/C22H19BrFN5O2/c1-29(2)20(25)13-7-9-15(17(24)11-13)21(30)27-18-6-4-3-5-16(18)22(31)28-19-10-8-14(23)12-26-19/h3-12,25H,1-2H3,(H,27,30)(H,26,28,31)/b25-20-
InChIKeyQURGCMNHFSNAEM-QQTULTPQSA-N
XLogP4.37
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.33
LogP ≤ 54.37
H-Bond Donors ≤ 53
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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Related Compounds

N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-5-methylbenzamide
CID 18728047
N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide;N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-5-methylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide
CID 90920317
N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(N'-hydroxycarbamimidoyl)benzamide
CID 73460727
4-(N,N-dimethylcarbamimidoyl)-2-fluoro-N-[2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 142175164
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]-5-methylbenzamide;N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide
CID 161244221
4-(N,N-dimethylcarbamimidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]phenyl]-2-fluorobenzamide
CID 142175200
N-[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
CID 10115724
2-acetamido-N-(5-bromo-2-pyridinyl)benzamide
CID 166872715
N-(5-bromo-2-pyridinyl)-2-[(2-chlorobenzoyl)amino]benzamide
CID 1268365
N-(5-bromo-2-pyridinyl)-2-fluoro-4-methylbenzamide
CID 79770718
N-(5-bromo-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18728050
4-(N-butyl-N-methylcarbamimidoyl)-N-[2-[(5-ethyl-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide
CID 142083357

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide?
The IUPAC name of N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide (CID 10206282) is N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide.
What is the SMILES notation for N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide?
The canonical SMILES for N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cn2)c(F)c1)N(C)C.
What is the InChIKey of N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide?
The InChIKey is QURGCMNHFSNAEM-QQTULTPQSA-N. The full InChI is InChI=1S/C22H19BrFN5O2/c1-29(2)20(25)13-7-9-15(17(24)11-13)21(30)27-18-6-4-3-5-16(18)22(31)28-19-10-8-14(23)12-26-19/h3-12,25H,1-2H3,(H,27,30)(H,26,28,31)/b25-20-.
What are the key properties of N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide?
N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide has a molecular weight of 484.33 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide is sourced from PubChem (CID 10206282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).