2-amino-6-ethyl-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-4-(3-fluorohexan-2-ylideneamino)-2,3,4,5-tetrahydropyridine-3-carboxamide

C30H52F2N8O2 — CID 123856893

About 2-amino-6-ethyl-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-4-(3-fluorohexan-2-ylideneamino)-2,3,4,5-tetrahydropyridine-3-carboxamide

2-amino-6-ethyl-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-4-(3-fluorohexan-2-ylideneamino)-2,3,4,5-tetrahydropyridine-3-carboxamide (PubChem CID 123856893) has the molecular formula C30H52F2N8O2 and a molecular weight of 594.80 g/mol. Its IUPAC name is 2-amino-6-ethyl-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-4-(3-fluorohexan-2-ylideneamino)-2,3,4,5-tetrahydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-6-ethyl-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-4-(3-fluorohexan-2-ylideneamino)-2,3,4,5-tetrahydropyridine-3-carboxamide
• PubChem CID: 123856893
• Molecular Formula: C30H52F2N8O2
• Molecular Weight: 594.80 g/mol
• Exact Mass: 594.42
• IUPAC Name: 2-amino-6-ethyl-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-4-(3-fluorohexan-2-ylideneamino)-2,3,4,5-tetrahydropyridine-3-carboxamide
• SMILES: CCCC(F)/C(C)=N/C1CC(CC)=NC(N)C1C(=O)NC1CNCC(F)C1N1CCN(C(=O)C2CCN(CC)C2)CC1
• InChI: InChI=1S/C30H52F2N8O2/c1-5-8-22(31)19(4)35-24-15-21(6-2)36-28(33)26(24)29(41)37-25-17-34-16-23(32)27(25)39-11-13-40(14-12-39)30(42)20-9-10-38(7-3)18-20/h20,22-28,34H,5-18,33H2,1-4H3,(H,37,41)/b35-19+
• InChIKey: UHXQJCNTEAESCX-XZYGTATASA-N
• XLogP: 1.39
• TPSA: 118.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.80
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-ethyl-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-4-(3-fluorohexan-2-ylideneamino)-2,3,4,5-tetrahydropyridine-3-carboxamide?

The IUPAC name of 2-amino-6-ethyl-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-4-(3-fluorohexan-2-ylideneamino)-2,3,4,5-tetrahydropyridine-3-carboxamide (CID 123856893) is 2-amino-6-ethyl-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-4-(3-fluorohexan-2-ylideneamino)-2,3,4,5-tetrahydropyridine-3-carboxamide.

What is the SMILES notation for 2-amino-6-ethyl-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-4-(3-fluorohexan-2-ylideneamino)-2,3,4,5-tetrahydropyridine-3-carboxamide?

The canonical SMILES for 2-amino-6-ethyl-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-4-(3-fluorohexan-2-ylideneamino)-2,3,4,5-tetrahydropyridine-3-carboxamide is CCCC(F)/C(C)=N/C1CC(CC)=NC(N)C1C(=O)NC1CNCC(F)C1N1CCN(C(=O)C2CCN(CC)C2)CC1.

What is the InChIKey of 2-amino-6-ethyl-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-4-(3-fluorohexan-2-ylideneamino)-2,3,4,5-tetrahydropyridine-3-carboxamide?

The InChIKey is UHXQJCNTEAESCX-XZYGTATASA-N. The full InChI is InChI=1S/C30H52F2N8O2/c1-5-8-22(31)19(4)35-24-15-21(6-2)36-28(33)26(24)29(41)37-25-17-34-16-23(32)27(25)39-11-13-40(14-12-39)30(42)20-9-10-38(7-3)18-20/h20,22-28,34H,5-18,33H2,1-4H3,(H,37,41)/b35-19+.

What are the key properties of 2-amino-6-ethyl-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-4-(3-fluorohexan-2-ylideneamino)-2,3,4,5-tetrahydropyridine-3-carboxamide?

2-amino-6-ethyl-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-4-(3-fluorohexan-2-ylideneamino)-2,3,4,5-tetrahydropyridine-3-carboxamide has a molecular weight of 594.80 g/mol, XLogP of 1.39, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-ethyl-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-4-(3-fluorohexan-2-ylideneamino)-2,3,4,5-tetrahydropyridine-3-carboxamide is sourced from PubChem (CID 123856893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).