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

C20H14Cl2FN5O3 — CID 18727995

IUPACN-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzamide
SMILESN/C(=N/O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIInChI=1S/C20H14Cl2FN5O3/c21-11-2-5-16(14(8-11)20(30)27-17-6-3-12(22)9-25-17)26-19(29)13-4-1-10(7-15(13)23)18(24)28-31/h1-9,31H,(H2,24,28)(H,26,29)(H,25,27,30)
InChIKeyGJCLHQIMQFYQCA-UHFFFAOYSA-N
MW462.27 g/mol
LogP4.13
Rot. Bonds5

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

N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzamide (PubChem CID 18727995) has the molecular formula C20H14Cl2FN5O3 and a molecular weight of 462.27 g/mol. Its IUPAC name is N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzamide
PubChem CID18727995
Molecular FormulaC20H14Cl2FN5O3
Molecular Weight462.27 g/mol
Exact Mass461.05
IUPAC NameN-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzamide
SMILESN/C(=N/O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIInChI=1S/C20H14Cl2FN5O3/c21-11-2-5-16(14(8-11)20(30)27-17-6-3-12(22)9-25-17)26-19(29)13-4-1-10(7-15(13)23)18(24)28-31/h1-9,31H,(H2,24,28)(H,26,29)(H,25,27,30)
InChIKeyGJCLHQIMQFYQCA-UHFFFAOYSA-N
XLogP4.13
TPSA129.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.27
LogP ≤ 54.13
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

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]benzamide
CID 18727842
N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(N'-hydroxycarbamimidoyl)benzamide
CID 73460727
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]benzamide;5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]benzamide;methane
CID 159988306
4-(azetidine-1-carboximidoyl)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide
CID 18727742
5-chloro-N-(5-chloro-2-pyridinyl)-2-hydrazinylbenzamide
CID 55051225
2-[[4-(N-carbamoyl-S-methylsulfonimidoyl)benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide
CID 25268093
N-(5-chloro-2-pyridinyl)-2-fluoro-4-methylbenzamide
CID 79770805
N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-methyl-2-(methylcarbamoylamino)benzamide
CID 67405272
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-fluoropyrimidine-2-carboxamide
CID 21072666
N-[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
CID 10115724
4-chloro-2-fluoro-N-(5-methyl-2-pyridinyl)benzamide
CID 26028133
1-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-4-N-hydroxybenzene-1,4-dicarboxamide
CID 143758587

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzamide?
The IUPAC name of N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzamide (CID 18727995) is N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzamide.
What is the SMILES notation for N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzamide?
The canonical SMILES for N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzamide is N/C(=N/O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1.
What is the InChIKey of N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzamide?
The InChIKey is GJCLHQIMQFYQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2FN5O3/c21-11-2-5-16(14(8-11)20(30)27-17-6-3-12(22)9-25-17)26-19(29)13-4-1-10(7-15(13)23)18(24)28-31/h1-9,31H,(H2,24,28)(H,26,29)(H,25,27,30).
What are the key properties of N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzamide?
N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzamide has a molecular weight of 462.27 g/mol, XLogP of 4.13, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzamide is sourced from PubChem (CID 18727995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).