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

C46H37BrCl3FN10O4 — CID 157081924

About 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

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 (PubChem CID 157081924) has the molecular formula C46H37BrCl3FN10O4 and a molecular weight of 999.13 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157081924
• Molecular Formula: C46H37BrCl3FN10O4
• Molecular Weight: 999.13 g/mol
• Exact Mass: 996.12
• IUPAC Name: 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
• SMILES: CN1CCN=C1c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(Br)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCC1
• InChI: InChI=1S/C23H19BrClN5O2.C23H18Cl2FN5O2/c24-16-6-8-19(18(12-16)23(32)29-20-9-7-17(25)13-27-20)28-22(31)15-4-2-14(3-5-15)21(26)30-10-1-11-30;1-31-9-8-27-21(31)13-2-5-16(18(26)10-13)22(32)29-19-6-3-14(24)11-17(19)23(33)30-20-7-4-15(25)12-28-20/h2-9,12-13,26H,1,10-11H2,(H,28,31)(H,27,29,32);2-7,10-12H,8-9H2,1H3,(H,29,32)(H,28,30,33)/b26-21-
• InChIKey: ADQMLLQQNZNGPO-AURQPEIRSA-N
• XLogP: 9.76
• TPSA: 184.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.13
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN1CCN=C1c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(Br)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCC1.

What is the InChIKey of 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?

The InChIKey is ADQMLLQQNZNGPO-AURQPEIRSA-N. The full InChI is InChI=1S/C23H19BrClN5O2.C23H18Cl2FN5O2/c24-16-6-8-19(18(12-16)23(32)29-20-9-7-17(25)13-27-20)28-22(31)15-4-2-14(3-5-15)21(26)30-10-1-11-30;1-31-9-8-27-21(31)13-2-5-16(18(26)10-13)22(32)29-19-6-3-14(24)11-17(19)23(33)30-20-7-4-15(25)12-28-20/h2-9,12-13,26H,1,10-11H2,(H,28,31)(H,27,29,32);2-7,10-12H,8-9H2,1H3,(H,29,32)(H,28,30,33)/b26-21-;.

What are the key properties of 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?

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 has a molecular weight of 999.13 g/mol, XLogP of 9.76, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157081924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).