3,3-diamino-2-[(4R)-7-fluoro-4-methyl-4-pentylazocan-2-yl]-N-[4-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]oxy-3-pyridinyl]propanamide

C33H56FN7O3 — CID 138645381

About 3,3-diamino-2-[(4R)-7-fluoro-4-methyl-4-pentylazocan-2-yl]-N-[4-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]oxy-3-pyridinyl]propanamide

3,3-diamino-2-[(4R)-7-fluoro-4-methyl-4-pentylazocan-2-yl]-N-[4-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]oxy-3-pyridinyl]propanamide (PubChem CID 138645381) has the molecular formula C33H56FN7O3 and a molecular weight of 617.86 g/mol. Its IUPAC name is 3,3-diamino-2-[(4R)-7-fluoro-4-methyl-4-pentylazocan-2-yl]-N-[4-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]oxy-3-pyridinyl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-[(4R)-7-fluoro-4-methyl-4-pentylazocan-2-yl]-N-[4-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]oxy-3-pyridinyl]propanamide
• PubChem CID: 138645381
• Molecular Formula: C33H56FN7O3
• Molecular Weight: 617.86 g/mol
• Exact Mass: 617.44
• IUPAC Name: 3,3-diamino-2-[(4R)-7-fluoro-4-methyl-4-pentylazocan-2-yl]-N-[4-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]oxy-3-pyridinyl]propanamide
• SMILES: CCCCC[C@]1(C)CCC(F)CNC(C(C(=O)Nc2cnccc2OC2CCC(C(=O)N3CCN(C)CC3)CC2)C(N)N)C1
• InChI: InChI=1S/C33H56FN7O3/c1-4-5-6-13-33(2)14-11-24(34)21-38-26(20-33)29(30(35)36)31(42)39-27-22-37-15-12-28(27)44-25-9-7-23(8-10-25)32(43)41-18-16-40(3)17-19-41/h12,15,22-26,29-30,38H,4-11,13-14,16-21,35-36H2,1-3H3,(H,39,42)/t23?,24?,25?,26?,29?,33-/m1/s1
• InChIKey: IDJDFRDKLYUSKY-PJLDQUEFSA-N
• XLogP: 3.66
• TPSA: 138.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.86
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-[(4R)-7-fluoro-4-methyl-4-pentylazocan-2-yl]-N-[4-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]oxy-3-pyridinyl]propanamide?

The IUPAC name of 3,3-diamino-2-[(4R)-7-fluoro-4-methyl-4-pentylazocan-2-yl]-N-[4-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]oxy-3-pyridinyl]propanamide (CID 138645381) is 3,3-diamino-2-[(4R)-7-fluoro-4-methyl-4-pentylazocan-2-yl]-N-[4-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]oxy-3-pyridinyl]propanamide.

What is the SMILES notation for 3,3-diamino-2-[(4R)-7-fluoro-4-methyl-4-pentylazocan-2-yl]-N-[4-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]oxy-3-pyridinyl]propanamide?

The canonical SMILES for 3,3-diamino-2-[(4R)-7-fluoro-4-methyl-4-pentylazocan-2-yl]-N-[4-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]oxy-3-pyridinyl]propanamide is CCCCC[C@]1(C)CCC(F)CNC(C(C(=O)Nc2cnccc2OC2CCC(C(=O)N3CCN(C)CC3)CC2)C(N)N)C1.

What is the InChIKey of 3,3-diamino-2-[(4R)-7-fluoro-4-methyl-4-pentylazocan-2-yl]-N-[4-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]oxy-3-pyridinyl]propanamide?

The InChIKey is IDJDFRDKLYUSKY-PJLDQUEFSA-N. The full InChI is InChI=1S/C33H56FN7O3/c1-4-5-6-13-33(2)14-11-24(34)21-38-26(20-33)29(30(35)36)31(42)39-27-22-37-15-12-28(27)44-25-9-7-23(8-10-25)32(43)41-18-16-40(3)17-19-41/h12,15,22-26,29-30,38H,4-11,13-14,16-21,35-36H2,1-3H3,(H,39,42)/t23?,24?,25?,26?,29?,33-/m1/s1.

What are the key properties of 3,3-diamino-2-[(4R)-7-fluoro-4-methyl-4-pentylazocan-2-yl]-N-[4-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]oxy-3-pyridinyl]propanamide?

3,3-diamino-2-[(4R)-7-fluoro-4-methyl-4-pentylazocan-2-yl]-N-[4-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]oxy-3-pyridinyl]propanamide has a molecular weight of 617.86 g/mol, XLogP of 3.66, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-[(4R)-7-fluoro-4-methyl-4-pentylazocan-2-yl]-N-[4-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]oxy-3-pyridinyl]propanamide is sourced from PubChem (CID 138645381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).