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

C23H19BrFN5O2 — CID 18727739

IUPAC4-(azetidine-1-carboximidoyl)-N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cn2)c(F)c1)N1CCC1
InChIInChI=1S/C23H19BrFN5O2/c24-15-7-9-20(27-13-15)29-23(32)17-4-1-2-5-19(17)28-22(31)16-8-6-14(12-18(16)25)21(26)30-10-3-11-30/h1-2,4-9,12-13,26H,3,10-11H2,(H,28,31)(H,27,29,32)/b26-21-
InChIKeyNQFSKKBLTKWSNH-QLYXXIJNSA-N
MW496.34 g/mol
LogP4.52
Rot. Bonds5

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

4-(azetidine-1-carboximidoyl)-N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide (PubChem CID 18727739) has the molecular formula C23H19BrFN5O2 and a molecular weight of 496.34 g/mol. Its IUPAC name is 4-(azetidine-1-carboximidoyl)-N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-(azetidine-1-carboximidoyl)-N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide
PubChem CID18727739
Molecular FormulaC23H19BrFN5O2
Molecular Weight496.34 g/mol
Exact Mass495.07
IUPAC Name4-(azetidine-1-carboximidoyl)-N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cn2)c(F)c1)N1CCC1
InChIInChI=1S/C23H19BrFN5O2/c24-15-7-9-20(27-13-15)29-23(32)17-4-1-2-5-19(17)28-22(31)16-8-6-14(12-18(16)25)21(26)30-10-3-11-30/h1-2,4-9,12-13,26H,3,10-11H2,(H,28,31)(H,27,29,32)/b26-21-
InChIKeyNQFSKKBLTKWSNH-QLYXXIJNSA-N
XLogP4.52
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.34
LogP ≤ 54.52
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]phenyl]-2-fluorobenzamide?
The IUPAC name of 4-(azetidine-1-carboximidoyl)-N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide (CID 18727739) is 4-(azetidine-1-carboximidoyl)-N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide.
What is the SMILES notation for 4-(azetidine-1-carboximidoyl)-N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide?
The canonical SMILES for 4-(azetidine-1-carboximidoyl)-N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cn2)c(F)c1)N1CCC1.
What is the InChIKey of 4-(azetidine-1-carboximidoyl)-N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide?
The InChIKey is NQFSKKBLTKWSNH-QLYXXIJNSA-N. The full InChI is InChI=1S/C23H19BrFN5O2/c24-15-7-9-20(27-13-15)29-23(32)17-4-1-2-5-19(17)28-22(31)16-8-6-14(12-18(16)25)21(26)30-10-3-11-30/h1-2,4-9,12-13,26H,3,10-11H2,(H,28,31)(H,27,29,32)/b26-21-.
What are the key properties of 4-(azetidine-1-carboximidoyl)-N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide?
4-(azetidine-1-carboximidoyl)-N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide has a molecular weight of 496.34 g/mol, XLogP of 4.52, 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]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 18727739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).