[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone

C₂₄H₂₃Cl₂FN₄O₂ — CID 11691654

About [4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone

[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone (PubChem CID 11691654) has the molecular formula C₂₄H₂₃Cl₂FN₄O₂ and a molecular weight of 489.38 g/mol. Its IUPAC name is [4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone.

Molecular Properties

• Compound Name: [4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone
• PubChem CID: 11691654
• Molecular Formula: C₂₄H₂₃Cl₂FN₄O₂
• Molecular Weight: 489.38 g/mol
• Exact Mass: 488.12
• IUPAC Name: [4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone
• SMILES: C[C@@H](Oc1cc(-c2ccc(C(=O)N3CCNCC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C24H23Cl2FN4O2/c1-14(21-18(25)6-7-19(27)22(21)26)33-20-12-17(13-30-23(20)28)15-2-4-16(5-3-15)24(32)31-10-8-29-9-11-31/h2-7,12-14,29H,8-11H2,1H3,(H2,28,30)/t14-/m1/s1
• InChIKey: IGTXHUMAYCGTDA-CQSZACIVSA-N
• XLogP: 4.96
• TPSA: 80.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.38
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone?

The IUPAC name of [4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone (CID 11691654) is [4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone.

What is the SMILES notation for [4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone?

The canonical SMILES for [4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone is C[C@@H](Oc1cc(-c2ccc(C(=O)N3CCNCC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of [4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone?

The InChIKey is IGTXHUMAYCGTDA-CQSZACIVSA-N. The full InChI is InChI=1S/C24H23Cl2FN4O2/c1-14(21-18(25)6-7-19(27)22(21)26)33-20-12-17(13-30-23(20)28)15-2-4-16(5-3-15)24(32)31-10-8-29-9-11-31/h2-7,12-14,29H,8-11H2,1H3,(H2,28,30)/t14-/m1/s1.

What are the key properties of [4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone?

[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone has a molecular weight of 489.38 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 11691654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11691654 — identifiers, structure, computed properties (public domain)

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