4-[(6S)-7-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]-N'-diazenylbenzenecarboximidamide

C28H32F2N6 — CID 168994210

About 4-[(6S)-7-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]-N'-diazenylbenzenecarboximidamide

4-[(6S)-7-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]-N'-diazenylbenzenecarboximidamide (PubChem CID 168994210) has the molecular formula C28H32F2N6 and a molecular weight of 490.60 g/mol. Its IUPAC name is 4-[(6S)-7-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]-N'-diazenylbenzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[(6S)-7-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]-N'-diazenylbenzenecarboximidamide
• PubChem CID: 168994210
• Molecular Formula: C28H32F2N6
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.27
• IUPAC Name: 4-[(6S)-7-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]-N'-diazenylbenzenecarboximidamide
• SMILES: [H]/N=N/N=C(N)c1ccc([C@@H]2CC3(CCN2Cc2c(C4CC4)cc(C)c4[nH]ccc24)CC(F)(F)C3)cc1
• InChI: InChI=1S/C28H32F2N6/c1-17-12-22(18-2-3-18)23(21-8-10-33-25(17)21)14-36-11-9-27(15-28(29,30)16-27)13-24(36)19-4-6-20(7-5-19)26(31)34-35-32/h4-8,10,12,18,24,33H,2-3,9,11,13-16H2,1H3,(H3,31,32,34)/t24-/m0/s1
• InChIKey: MEZDLJRBRMOBNY-DEOSSOPVSA-N
• XLogP: 6.76
• TPSA: 93.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(6S)-7-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]-N'-diazenylbenzenecarboximidamide?

The IUPAC name of 4-[(6S)-7-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]-N'-diazenylbenzenecarboximidamide (CID 168994210) is 4-[(6S)-7-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]-N'-diazenylbenzenecarboximidamide.

What is the SMILES notation for 4-[(6S)-7-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]-N'-diazenylbenzenecarboximidamide?

The canonical SMILES for 4-[(6S)-7-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]-N'-diazenylbenzenecarboximidamide is [H]/N=N/N=C(N)c1ccc([C@@H]2CC3(CCN2Cc2c(C4CC4)cc(C)c4[nH]ccc24)CC(F)(F)C3)cc1.

What is the InChIKey of 4-[(6S)-7-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]-N'-diazenylbenzenecarboximidamide?

The InChIKey is MEZDLJRBRMOBNY-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H32F2N6/c1-17-12-22(18-2-3-18)23(21-8-10-33-25(17)21)14-36-11-9-27(15-28(29,30)16-27)13-24(36)19-4-6-20(7-5-19)26(31)34-35-32/h4-8,10,12,18,24,33H,2-3,9,11,13-16H2,1H3,(H3,31,32,34)/t24-/m0/s1.

What are the key properties of 4-[(6S)-7-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]-N'-diazenylbenzenecarboximidamide?

4-[(6S)-7-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]-N'-diazenylbenzenecarboximidamide has a molecular weight of 490.60 g/mol, XLogP of 6.76, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6S)-7-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]-N'-diazenylbenzenecarboximidamide is sourced from PubChem (CID 168994210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).