[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-(pyrrolidin-2-ylmethoxymethyl)-5-(trifluoromethyl)pyridine-2-carboximidate

C29H28F3N7O3 — CID 174021085

About [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-(pyrrolidin-2-ylmethoxymethyl)-5-(trifluoromethyl)pyridine-2-carboximidate

[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-(pyrrolidin-2-ylmethoxymethyl)-5-(trifluoromethyl)pyridine-2-carboximidate (PubChem CID 174021085) has the molecular formula C29H28F3N7O3 and a molecular weight of 579.58 g/mol. Its IUPAC name is [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-(pyrrolidin-2-ylmethoxymethyl)-5-(trifluoromethyl)pyridine-2-carboximidate.

Molecular Properties

• Compound Name: [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-(pyrrolidin-2-ylmethoxymethyl)-5-(trifluoromethyl)pyridine-2-carboximidate
• PubChem CID: 174021085
• Molecular Formula: C29H28F3N7O3
• Molecular Weight: 579.58 g/mol
• Exact Mass: 579.22
• IUPAC Name: [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-(pyrrolidin-2-ylmethoxymethyl)-5-(trifluoromethyl)pyridine-2-carboximidate
• SMILES: [H]/N=C(/OC(N)=NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ncc(C(F)(F)F)cc1COCC1CCCN1
• InChI: InChI=1S/C29H28F3N7O3/c30-29(31,32)19-13-18(15-41-16-20-9-6-12-35-20)24(36-14-19)25(33)42-28(34)39-26-27(40)37-22-11-5-4-10-21(22)23(38-26)17-7-2-1-3-8-17/h1-5,7-8,10-11,13-14,20,26,33,35H,6,9,12,15-16H2,(H2,34,39)(H,37,40)/b33-25+
• InChIKey: OYKROMHWKLHWBH-INKHBPHZSA-N
• XLogP: 3.84
• TPSA: 147.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.58
LogP ≤ 5	3.84
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'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-(pyrrolidin-2-ylmethoxymethyl)-5-(trifluoromethyl)pyridine-2-carboximidate?

The IUPAC name of [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-(pyrrolidin-2-ylmethoxymethyl)-5-(trifluoromethyl)pyridine-2-carboximidate (CID 174021085) is [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-(pyrrolidin-2-ylmethoxymethyl)-5-(trifluoromethyl)pyridine-2-carboximidate.

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

The canonical SMILES for [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-(pyrrolidin-2-ylmethoxymethyl)-5-(trifluoromethyl)pyridine-2-carboximidate is [H]/N=C(/OC(N)=NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ncc(C(F)(F)F)cc1COCC1CCCN1.

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

The InChIKey is OYKROMHWKLHWBH-INKHBPHZSA-N. The full InChI is InChI=1S/C29H28F3N7O3/c30-29(31,32)19-13-18(15-41-16-20-9-6-12-35-20)24(36-14-19)25(33)42-28(34)39-26-27(40)37-22-11-5-4-10-21(22)23(38-26)17-7-2-1-3-8-17/h1-5,7-8,10-11,13-14,20,26,33,35H,6,9,12,15-16H2,(H2,34,39)(H,37,40)/b33-25+.

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

[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-(pyrrolidin-2-ylmethoxymethyl)-5-(trifluoromethyl)pyridine-2-carboximidate has a molecular weight of 579.58 g/mol, XLogP of 3.84, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-(pyrrolidin-2-ylmethoxymethyl)-5-(trifluoromethyl)pyridine-2-carboximidate is sourced from PubChem (CID 174021085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).