N-[3-[1-(5-ethyl-2H-imidazol-4-yl)cyclopropyl]butyl]-2-(fluoromethyl)-N-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]butan-1-amine

C29H46FN5 — CID 176962496

About N-[3-[1-(5-ethyl-2H-imidazol-4-yl)cyclopropyl]butyl]-2-(fluoromethyl)-N-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]butan-1-amine

N-[3-[1-(5-ethyl-2H-imidazol-4-yl)cyclopropyl]butyl]-2-(fluoromethyl)-N-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]butan-1-amine (PubChem CID 176962496) has the molecular formula C29H46FN5 and a molecular weight of 483.72 g/mol. Its IUPAC name is N-[3-[1-(5-ethyl-2H-imidazol-4-yl)cyclopropyl]butyl]-2-(fluoromethyl)-N-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]butan-1-amine.

Molecular Properties

• Compound Name: N-[3-[1-(5-ethyl-2H-imidazol-4-yl)cyclopropyl]butyl]-2-(fluoromethyl)-N-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]butan-1-amine
• PubChem CID: 176962496
• Molecular Formula: C29H46FN5
• Molecular Weight: 483.72 g/mol
• Exact Mass: 483.37
• IUPAC Name: N-[3-[1-(5-ethyl-2H-imidazol-4-yl)cyclopropyl]butyl]-2-(fluoromethyl)-N-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]butan-1-amine
• SMILES: CCC1=NCN=C1C1(C(C)CCN(CCCCc2ccc3c(n2)NCCC3)CC(CC)CF)CC1
• InChI: InChI=1S/C29H46FN5/c1-4-23(19-30)20-35(17-7-6-10-25-12-11-24-9-8-16-31-28(24)34-25)18-13-22(3)29(14-15-29)27-26(5-2)32-21-33-27/h11-12,22-23H,4-10,13-21H2,1-3H3,(H,31,34)
• InChIKey: MRJUYHZKUHTDMX-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 52.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.72
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(5-ethyl-2H-imidazol-4-yl)cyclopropyl]butyl]-2-(fluoromethyl)-N-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]butan-1-amine?

The IUPAC name of N-[3-[1-(5-ethyl-2H-imidazol-4-yl)cyclopropyl]butyl]-2-(fluoromethyl)-N-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]butan-1-amine (CID 176962496) is N-[3-[1-(5-ethyl-2H-imidazol-4-yl)cyclopropyl]butyl]-2-(fluoromethyl)-N-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]butan-1-amine.

What is the SMILES notation for N-[3-[1-(5-ethyl-2H-imidazol-4-yl)cyclopropyl]butyl]-2-(fluoromethyl)-N-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]butan-1-amine?

The canonical SMILES for N-[3-[1-(5-ethyl-2H-imidazol-4-yl)cyclopropyl]butyl]-2-(fluoromethyl)-N-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]butan-1-amine is CCC1=NCN=C1C1(C(C)CCN(CCCCc2ccc3c(n2)NCCC3)CC(CC)CF)CC1.

What is the InChIKey of N-[3-[1-(5-ethyl-2H-imidazol-4-yl)cyclopropyl]butyl]-2-(fluoromethyl)-N-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]butan-1-amine?

The InChIKey is MRJUYHZKUHTDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46FN5/c1-4-23(19-30)20-35(17-7-6-10-25-12-11-24-9-8-16-31-28(24)34-25)18-13-22(3)29(14-15-29)27-26(5-2)32-21-33-27/h11-12,22-23H,4-10,13-21H2,1-3H3,(H,31,34).

What are the key properties of N-[3-[1-(5-ethyl-2H-imidazol-4-yl)cyclopropyl]butyl]-2-(fluoromethyl)-N-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]butan-1-amine?

N-[3-[1-(5-ethyl-2H-imidazol-4-yl)cyclopropyl]butyl]-2-(fluoromethyl)-N-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]butan-1-amine has a molecular weight of 483.72 g/mol, XLogP of 6.13, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-(5-ethyl-2H-imidazol-4-yl)cyclopropyl]butyl]-2-(fluoromethyl)-N-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]butan-1-amine is sourced from PubChem (CID 176962496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).