4-(azetidine-1-carboximidoyl)-N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide

C23H18BrF2N5O2 — CID 18727738

IUPAC4-(azetidine-1-carboximidoyl)-N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Br)cn2)c(F)c1)N1CCC1
InChIInChI=1S/C23H18BrF2N5O2/c24-14-3-7-20(28-12-14)30-23(33)17-11-15(25)4-6-19(17)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-
InChIKeyGBRWCUFHFKAAJD-MEFGMAGPSA-N
MW514.33 g/mol
LogP4.66
Rot. Bonds5

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

4-(azetidine-1-carboximidoyl)-N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide (PubChem CID 18727738) has the molecular formula C23H18BrF2N5O2 and a molecular weight of 514.33 g/mol. Its IUPAC name is 4-(azetidine-1-carboximidoyl)-N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-(azetidine-1-carboximidoyl)-N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide
PubChem CID18727738
Molecular FormulaC23H18BrF2N5O2
Molecular Weight514.33 g/mol
Exact Mass513.06
IUPAC Name4-(azetidine-1-carboximidoyl)-N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Br)cn2)c(F)c1)N1CCC1
InChIInChI=1S/C23H18BrF2N5O2/c24-14-3-7-20(28-12-14)30-23(33)17-11-15(25)4-6-19(17)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-
InChIKeyGBRWCUFHFKAAJD-MEFGMAGPSA-N
XLogP4.66
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.33
LogP ≤ 54.66
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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Frequently Asked Questions

What is the IUPAC name of 4-(azetidine-1-carboximidoyl)-N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide?
The IUPAC name of 4-(azetidine-1-carboximidoyl)-N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide (CID 18727738) is 4-(azetidine-1-carboximidoyl)-N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide.
What is the SMILES notation for 4-(azetidine-1-carboximidoyl)-N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide?
The canonical SMILES for 4-(azetidine-1-carboximidoyl)-N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Br)cn2)c(F)c1)N1CCC1.
What is the InChIKey of 4-(azetidine-1-carboximidoyl)-N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide?
The InChIKey is GBRWCUFHFKAAJD-MEFGMAGPSA-N. The full InChI is InChI=1S/C23H18BrF2N5O2/c24-14-3-7-20(28-12-14)30-23(33)17-11-15(25)4-6-19(17)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-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide?
4-(azetidine-1-carboximidoyl)-N-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide has a molecular weight of 514.33 g/mol, XLogP of 4.66, 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-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide is sourced from PubChem (CID 18727738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).