[N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[[(2S)-oxolan-2-yl]methylamino]-5-(trifluoromethyl)pyridine-2-carboximidate

C28H26F3N7O3 — CID 171925096

About [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[[(2S)-oxolan-2-yl]methylamino]-5-(trifluoromethyl)pyridine-2-carboximidate

[N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[[(2S)-oxolan-2-yl]methylamino]-5-(trifluoromethyl)pyridine-2-carboximidate (PubChem CID 171925096) has the molecular formula C28H26F3N7O3 and a molecular weight of 565.56 g/mol. Its IUPAC name is [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[[(2S)-oxolan-2-yl]methylamino]-5-(trifluoromethyl)pyridine-2-carboximidate.

Molecular Properties

• Compound Name: [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[[(2S)-oxolan-2-yl]methylamino]-5-(trifluoromethyl)pyridine-2-carboximidate
• PubChem CID: 171925096
• Molecular Formula: C28H26F3N7O3
• Molecular Weight: 565.56 g/mol
• Exact Mass: 565.20
• IUPAC Name: [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[[(2S)-oxolan-2-yl]methylamino]-5-(trifluoromethyl)pyridine-2-carboximidate
• SMILES: [H]/N=C(/OC(N)=N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1ncc(C(F)(F)F)cc1NC[C@@H]1CCCO1
• InChI: InChI=1S/C28H26F3N7O3/c29-28(30,31)17-13-21(34-15-18-9-6-12-40-18)23(35-14-17)24(32)41-27(33)38-25-26(39)36-20-11-5-4-10-19(20)22(37-25)16-7-2-1-3-8-16/h1-5,7-8,10-11,13-14,18,25,32,34H,6,9,12,15H2,(H2,33,38)(H,36,39)/b32-24+/t18-,25+/m0/s1
• InChIKey: MCVTWVROFITHPM-MBYHDENQSA-N
• XLogP: 4.16
• TPSA: 147.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.56
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[[(2S)-oxolan-2-yl]methylamino]-5-(trifluoromethyl)pyridine-2-carboximidate?

The IUPAC name of [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[[(2S)-oxolan-2-yl]methylamino]-5-(trifluoromethyl)pyridine-2-carboximidate (CID 171925096) is [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[[(2S)-oxolan-2-yl]methylamino]-5-(trifluoromethyl)pyridine-2-carboximidate.

What is the SMILES notation for [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[[(2S)-oxolan-2-yl]methylamino]-5-(trifluoromethyl)pyridine-2-carboximidate?

The canonical SMILES for [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[[(2S)-oxolan-2-yl]methylamino]-5-(trifluoromethyl)pyridine-2-carboximidate is [H]/N=C(/OC(N)=N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1ncc(C(F)(F)F)cc1NC[C@@H]1CCCO1.

What is the InChIKey of [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[[(2S)-oxolan-2-yl]methylamino]-5-(trifluoromethyl)pyridine-2-carboximidate?

The InChIKey is MCVTWVROFITHPM-MBYHDENQSA-N. The full InChI is InChI=1S/C28H26F3N7O3/c29-28(30,31)17-13-21(34-15-18-9-6-12-40-18)23(35-14-17)24(32)41-27(33)38-25-26(39)36-20-11-5-4-10-19(20)22(37-25)16-7-2-1-3-8-16/h1-5,7-8,10-11,13-14,18,25,32,34H,6,9,12,15H2,(H2,33,38)(H,36,39)/b32-24+/t18-,25+/m0/s1.

What are the key properties of [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[[(2S)-oxolan-2-yl]methylamino]-5-(trifluoromethyl)pyridine-2-carboximidate?

[N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[[(2S)-oxolan-2-yl]methylamino]-5-(trifluoromethyl)pyridine-2-carboximidate has a molecular weight of 565.56 g/mol, XLogP of 4.16, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-[[(2S)-oxolan-2-yl]methylamino]-5-(trifluoromethyl)pyridine-2-carboximidate is sourced from PubChem (CID 171925096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).