[2-fluoro-6-formyl-4-[4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl] 2,2,2-trifluoroacetate

C24H24F4N4O4 — CID 174188451

About [2-fluoro-6-formyl-4-[4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl] 2,2,2-trifluoroacetate

[2-fluoro-6-formyl-4-[4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 174188451) has the molecular formula C24H24F4N4O4 and a molecular weight of 508.47 g/mol. Its IUPAC name is [2-fluoro-6-formyl-4-[4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-fluoro-6-formyl-4-[4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl] 2,2,2-trifluoroacetate
• PubChem CID: 174188451
• Molecular Formula: C24H24F4N4O4
• Molecular Weight: 508.47 g/mol
• Exact Mass: 508.17
• IUPAC Name: [2-fluoro-6-formyl-4-[4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl] 2,2,2-trifluoroacetate
• SMILES: O=Cc1cc(C(=O)N2CCCN(c3ccc(N4CCCC4)nc3)CC2)cc(F)c1OC(=O)C(F)(F)F
• InChI: InChI=1S/C24H24F4N4O4/c25-19-13-16(12-17(15-33)21(19)36-23(35)24(26,27)28)22(34)32-9-3-8-30(10-11-32)18-4-5-20(29-14-18)31-6-1-2-7-31/h4-5,12-15H,1-3,6-11H2
• InChIKey: JSWUDOORNIIDCE-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.47
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-formyl-4-[4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-fluoro-6-formyl-4-[4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl] 2,2,2-trifluoroacetate (CID 174188451) is [2-fluoro-6-formyl-4-[4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-fluoro-6-formyl-4-[4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-fluoro-6-formyl-4-[4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl] 2,2,2-trifluoroacetate is O=Cc1cc(C(=O)N2CCCN(c3ccc(N4CCCC4)nc3)CC2)cc(F)c1OC(=O)C(F)(F)F.

What is the InChIKey of [2-fluoro-6-formyl-4-[4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl] 2,2,2-trifluoroacetate?

The InChIKey is JSWUDOORNIIDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N4O4/c25-19-13-16(12-17(15-33)21(19)36-23(35)24(26,27)28)22(34)32-9-3-8-30(10-11-32)18-4-5-20(29-14-18)31-6-1-2-7-31/h4-5,12-15H,1-3,6-11H2.

What are the key properties of [2-fluoro-6-formyl-4-[4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl] 2,2,2-trifluoroacetate?

[2-fluoro-6-formyl-4-[4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 508.47 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-6-formyl-4-[4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 174188451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).