[2-(difluoromethyl)-4-fluorophenyl]-[(3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[2-(methylamino)ethoxy]-3-pyridinyl]-3-ethylpiperazin-1-yl]methanone

C29H34F3N5O3 — CID 156736292

About [2-(difluoromethyl)-4-fluorophenyl]-[(3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[2-(methylamino)ethoxy]-3-pyridinyl]-3-ethylpiperazin-1-yl]methanone

[2-(difluoromethyl)-4-fluorophenyl]-[(3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[2-(methylamino)ethoxy]-3-pyridinyl]-3-ethylpiperazin-1-yl]methanone (PubChem CID 156736292) has the molecular formula C29H34F3N5O3 and a molecular weight of 557.62 g/mol. Its IUPAC name is [2-(difluoromethyl)-4-fluorophenyl]-[(3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[2-(methylamino)ethoxy]-3-pyridinyl]-3-ethylpiperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-(difluoromethyl)-4-fluorophenyl]-[(3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[2-(methylamino)ethoxy]-3-pyridinyl]-3-ethylpiperazin-1-yl]methanone
• PubChem CID: 156736292
• Molecular Formula: C29H34F3N5O3
• Molecular Weight: 557.62 g/mol
• Exact Mass: 557.26
• IUPAC Name: [2-(difluoromethyl)-4-fluorophenyl]-[(3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[2-(methylamino)ethoxy]-3-pyridinyl]-3-ethylpiperazin-1-yl]methanone
• SMILES: CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3C(F)F)C[C@H]2CC)c(OCCNC)n1
• InChI: InChI=1S/C29H34F3N5O3/c1-4-20-18-36(29(38)21-9-8-19(30)17-23(21)26(31)32)14-15-37(20)25-11-10-24(35-28(25)40-16-13-33-3)22-7-6-12-34-27(22)39-5-2/h6-12,17,20,26,33H,4-5,13-16,18H2,1-3H3/t20-/m1/s1
• InChIKey: QANMTGCMIQZMEC-HXUWFJFHSA-N
• XLogP: 4.96
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.62
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethyl)-4-fluorophenyl]-[(3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[2-(methylamino)ethoxy]-3-pyridinyl]-3-ethylpiperazin-1-yl]methanone?

The IUPAC name of [2-(difluoromethyl)-4-fluorophenyl]-[(3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[2-(methylamino)ethoxy]-3-pyridinyl]-3-ethylpiperazin-1-yl]methanone (CID 156736292) is [2-(difluoromethyl)-4-fluorophenyl]-[(3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[2-(methylamino)ethoxy]-3-pyridinyl]-3-ethylpiperazin-1-yl]methanone.

What is the SMILES notation for [2-(difluoromethyl)-4-fluorophenyl]-[(3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[2-(methylamino)ethoxy]-3-pyridinyl]-3-ethylpiperazin-1-yl]methanone?

The canonical SMILES for [2-(difluoromethyl)-4-fluorophenyl]-[(3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[2-(methylamino)ethoxy]-3-pyridinyl]-3-ethylpiperazin-1-yl]methanone is CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3C(F)F)C[C@H]2CC)c(OCCNC)n1.

What is the InChIKey of [2-(difluoromethyl)-4-fluorophenyl]-[(3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[2-(methylamino)ethoxy]-3-pyridinyl]-3-ethylpiperazin-1-yl]methanone?

The InChIKey is QANMTGCMIQZMEC-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H34F3N5O3/c1-4-20-18-36(29(38)21-9-8-19(30)17-23(21)26(31)32)14-15-37(20)25-11-10-24(35-28(25)40-16-13-33-3)22-7-6-12-34-27(22)39-5-2/h6-12,17,20,26,33H,4-5,13-16,18H2,1-3H3/t20-/m1/s1.

What are the key properties of [2-(difluoromethyl)-4-fluorophenyl]-[(3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[2-(methylamino)ethoxy]-3-pyridinyl]-3-ethylpiperazin-1-yl]methanone?

[2-(difluoromethyl)-4-fluorophenyl]-[(3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[2-(methylamino)ethoxy]-3-pyridinyl]-3-ethylpiperazin-1-yl]methanone has a molecular weight of 557.62 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(difluoromethyl)-4-fluorophenyl]-[(3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[2-(methylamino)ethoxy]-3-pyridinyl]-3-ethylpiperazin-1-yl]methanone is sourced from PubChem (CID 156736292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).