4-(azetidine-1-carboximidoyl)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide

C23H18Cl2FN5O2 — CID 18727742

IUPAC4-(azetidine-1-carboximidoyl)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCC1
InChIInChI=1S/C23H18Cl2FN5O2/c24-14-3-6-19(17(11-14)23(33)30-20-7-4-15(25)12-28-20)29-22(32)16-5-2-13(10-18(16)26)21(27)31-8-1-9-31/h2-7,10-12,27H,1,8-9H2,(H,29,32)(H,28,30,33)/b27-21-
InChIKeyGNWAGKNZFVTINB-MEFGMAGPSA-N
MW486.33 g/mol
LogP5.06
Rot. Bonds5

About 4-(azetidine-1-carboximidoyl)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide

4-(azetidine-1-carboximidoyl)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide (PubChem CID 18727742) has the molecular formula C23H18Cl2FN5O2 and a molecular weight of 486.33 g/mol. Its IUPAC name is 4-(azetidine-1-carboximidoyl)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-(azetidine-1-carboximidoyl)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide
PubChem CID18727742
Molecular FormulaC23H18Cl2FN5O2
Molecular Weight486.33 g/mol
Exact Mass485.08
IUPAC Name4-(azetidine-1-carboximidoyl)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCC1
InChIInChI=1S/C23H18Cl2FN5O2/c24-14-3-6-19(17(11-14)23(33)30-20-7-4-15(25)12-28-20)29-22(32)16-5-2-13(10-18(16)26)21(27)31-8-1-9-31/h2-7,10-12,27H,1,8-9H2,(H,29,32)(H,28,30,33)/b27-21-
InChIKeyGNWAGKNZFVTINB-MEFGMAGPSA-N
XLogP5.06
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.33
LogP ≤ 55.06
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-chloro-2-pyridinyl)-5-fluoro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 10183390
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide
CID 59089751
5-chloro-N-(5-chloro-2-pyridinyl)-3-(dimethylamino)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18727864
2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-5-bromo-N-(5-chloro-2-pyridinyl)benzamide;N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzamide
CID 157081924
5-chloro-N-(5-methyl-2-pyridinyl)-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 59020840
N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-[4-(hydroxymethyl)piperidine-1-carboximidoyl]benzoyl]amino]benzamide
CID 10230352
N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18728187
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide
CID 158752866
4-(azetidine-1-carboximidoyl)-N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluorobenzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide
CID 160964311
5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]-3-methoxybenzamide;methane
CID 158673268
2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid
CID 18727565
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

Frequently Asked Questions

What is the IUPAC name of 4-(azetidine-1-carboximidoyl)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide?
The IUPAC name of 4-(azetidine-1-carboximidoyl)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide (CID 18727742) is 4-(azetidine-1-carboximidoyl)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide.
What is the SMILES notation for 4-(azetidine-1-carboximidoyl)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide?
The canonical SMILES for 4-(azetidine-1-carboximidoyl)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCC1.
What is the InChIKey of 4-(azetidine-1-carboximidoyl)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide?
The InChIKey is GNWAGKNZFVTINB-MEFGMAGPSA-N. The full InChI is InChI=1S/C23H18Cl2FN5O2/c24-14-3-6-19(17(11-14)23(33)30-20-7-4-15(25)12-28-20)29-22(32)16-5-2-13(10-18(16)26)21(27)31-8-1-9-31/h2-7,10-12,27H,1,8-9H2,(H,29,32)(H,28,30,33)/b27-21-.
What are the key properties of 4-(azetidine-1-carboximidoyl)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide?
4-(azetidine-1-carboximidoyl)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide has a molecular weight of 486.33 g/mol, XLogP of 5.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidine-1-carboximidoyl)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 18727742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).