4-bromo-3-[(2-fluorobenzoyl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide

C26H18BrFN6O3 — CID 23630813

About 4-bromo-3-[(2-fluorobenzoyl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide

4-bromo-3-[(2-fluorobenzoyl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide (PubChem CID 23630813) has the molecular formula C26H18BrFN6O3 and a molecular weight of 561.37 g/mol. Its IUPAC name is 4-bromo-3-[(2-fluorobenzoyl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-3-[(2-fluorobenzoyl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide
• PubChem CID: 23630813
• Molecular Formula: C26H18BrFN6O3
• Molecular Weight: 561.37 g/mol
• Exact Mass: 560.06
• IUPAC Name: 4-bromo-3-[(2-fluorobenzoyl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide
• SMILES: O=C(Nc1n[nH]c(C(=O)NC2N=C(c3ccccc3)c3ccccc3NC2=O)c1Br)c1ccccc1F
• InChI: InChI=1S/C26H18BrFN6O3/c27-19-21(33-34-22(19)31-24(35)15-10-4-6-12-17(15)28)25(36)32-23-26(37)29-18-13-7-5-11-16(18)20(30-23)14-8-2-1-3-9-14/h1-13,23H,(H,29,37)(H,32,36)(H2,31,33,34,35)
• InChIKey: YXSTXRFNEUXQIX-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 128.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.37
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-fluorobenzoyl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide?

The IUPAC name of 4-bromo-3-[(2-fluorobenzoyl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide (CID 23630813) is 4-bromo-3-[(2-fluorobenzoyl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide.

What is the SMILES notation for 4-bromo-3-[(2-fluorobenzoyl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide?

The canonical SMILES for 4-bromo-3-[(2-fluorobenzoyl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide is O=C(Nc1n[nH]c(C(=O)NC2N=C(c3ccccc3)c3ccccc3NC2=O)c1Br)c1ccccc1F.

What is the InChIKey of 4-bromo-3-[(2-fluorobenzoyl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide?

The InChIKey is YXSTXRFNEUXQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrFN6O3/c27-19-21(33-34-22(19)31-24(35)15-10-4-6-12-17(15)28)25(36)32-23-26(37)29-18-13-7-5-11-16(18)20(30-23)14-8-2-1-3-9-14/h1-13,23H,(H,29,37)(H,32,36)(H2,31,33,34,35).

What are the key properties of 4-bromo-3-[(2-fluorobenzoyl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide?

4-bromo-3-[(2-fluorobenzoyl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 561.37 g/mol, XLogP of 4.11, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3-[(2-fluorobenzoyl)amino]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 23630813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).