3,3-diamino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide

C29H52F2N8O2 — CID 123222548

About 3,3-diamino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide

3,3-diamino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide (PubChem CID 123222548) has the molecular formula C29H52F2N8O2 and a molecular weight of 582.79 g/mol. Its IUPAC name is 3,3-diamino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide
• PubChem CID: 123222548
• Molecular Formula: C29H52F2N8O2
• Molecular Weight: 582.79 g/mol
• Exact Mass: 582.42
• IUPAC Name: 3,3-diamino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide
• SMILES: CCN1CC(F)CC2(C)CC2(CC)CC1C(C(=O)NC1CNCC(F)C1N1CCN(C(=O)C2CNC2)CC1)C(N)N
• InChI: InChI=1S/C29H52F2N8O2/c1-4-29-11-22(37(5-2)16-19(30)10-28(29,3)17-29)23(25(32)33)26(40)36-21-15-35-14-20(31)24(21)38-6-8-39(9-7-38)27(41)18-12-34-13-18/h18-25,34-35H,4-17,32-33H2,1-3H3,(H,36,40)
• InChIKey: NFLCEDLASGSULT-UHFFFAOYSA-N
• XLogP: -0.37
• TPSA: 131.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.79
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide?

The IUPAC name of 3,3-diamino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide (CID 123222548) is 3,3-diamino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide.

What is the SMILES notation for 3,3-diamino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide?

The canonical SMILES for 3,3-diamino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide is CCN1CC(F)CC2(C)CC2(CC)CC1C(C(=O)NC1CNCC(F)C1N1CCN(C(=O)C2CNC2)CC1)C(N)N.

What is the InChIKey of 3,3-diamino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide?

The InChIKey is NFLCEDLASGSULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52F2N8O2/c1-4-29-11-22(37(5-2)16-19(30)10-28(29,3)17-29)23(25(32)33)26(40)36-21-15-35-14-20(31)24(21)38-6-8-39(9-7-38)27(41)18-12-34-13-18/h18-25,34-35H,4-17,32-33H2,1-3H3,(H,36,40).

What are the key properties of 3,3-diamino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide?

3,3-diamino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide has a molecular weight of 582.79 g/mol, XLogP of -0.37, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide is sourced from PubChem (CID 123222548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).