N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(N'-hydroxycarbamimidoyl)benzamide

C20H15BrFN5O3 — CID 73460727

IUPACN-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(N'-hydroxycarbamimidoyl)benzamide
SMILESNC(=NO)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cn2)c(F)c1
InChIInChI=1S/C20H15BrFN5O3/c21-12-6-8-17(24-10-12)26-20(29)14-3-1-2-4-16(14)25-19(28)13-7-5-11(9-15(13)22)18(23)27-30/h1-10,30H,(H2,23,27)(H,25,28)(H,24,26,29)
InChIKeyMBNBKDLVFUDWBT-UHFFFAOYSA-N
MW472.27 g/mol
LogP3.58
Rot. Bonds5

About N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(N'-hydroxycarbamimidoyl)benzamide

N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(N'-hydroxycarbamimidoyl)benzamide (PubChem CID 73460727) has the molecular formula C20H15BrFN5O3 and a molecular weight of 472.27 g/mol. Its IUPAC name is N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(N'-hydroxycarbamimidoyl)benzamide.

Molecular Properties

Compound NameN-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(N'-hydroxycarbamimidoyl)benzamide
PubChem CID73460727
Molecular FormulaC20H15BrFN5O3
Molecular Weight472.27 g/mol
Exact Mass471.03
IUPAC NameN-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(N'-hydroxycarbamimidoyl)benzamide
SMILESNC(=NO)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cn2)c(F)c1
InChIInChI=1S/C20H15BrFN5O3/c21-12-6-8-17(24-10-12)26-20(29)14-3-1-2-4-16(14)25-19(28)13-7-5-11(9-15(13)22)18(23)27-30/h1-10,30H,(H2,23,27)(H,25,28)(H,24,26,29)
InChIKeyMBNBKDLVFUDWBT-UHFFFAOYSA-N
XLogP3.58
TPSA129.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.27
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzamide
CID 18727995
N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
CID 10206282
N-(5-bromo-2-pyridinyl)-2-[(2-chlorobenzoyl)amino]benzamide
CID 1268365
2-acetamido-N-(5-bromo-2-pyridinyl)benzamide
CID 166872715
N-(5-bromo-2-pyridinyl)-2-fluoro-4-methylbenzamide
CID 79770718
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
2-amino-N-(5-bromo-2-pyridinyl)benzamide
CID 13348356
5-amino-N-(5-bromo-2-pyridinyl)-2,4-difluorobenzamide
CID 61092770
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]benzamide
CID 18727842
N-[5-(N'-hydroxycarbamimidoyl)-2-pyridinyl]benzamide
CID 74018813
N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-5-methylbenzamide
CID 18728047
N-(5-bromo-2-pyridinyl)-2-iodobenzamide
CID 17019973

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(N'-hydroxycarbamimidoyl)benzamide?
The IUPAC name of N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(N'-hydroxycarbamimidoyl)benzamide (CID 73460727) is N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(N'-hydroxycarbamimidoyl)benzamide.
What is the SMILES notation for N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(N'-hydroxycarbamimidoyl)benzamide?
The canonical SMILES for N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(N'-hydroxycarbamimidoyl)benzamide is NC(=NO)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cn2)c(F)c1.
What is the InChIKey of N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(N'-hydroxycarbamimidoyl)benzamide?
The InChIKey is MBNBKDLVFUDWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrFN5O3/c21-12-6-8-17(24-10-12)26-20(29)14-3-1-2-4-16(14)25-19(28)13-7-5-11(9-15(13)22)18(23)27-30/h1-10,30H,(H2,23,27)(H,25,28)(H,24,26,29).
What are the key properties of N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(N'-hydroxycarbamimidoyl)benzamide?
N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(N'-hydroxycarbamimidoyl)benzamide has a molecular weight of 472.27 g/mol, XLogP of 3.58, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(N'-hydroxycarbamimidoyl)benzamide is sourced from PubChem (CID 73460727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).