[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone;tert-butyl 4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]benzoyl]piperazine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperazine-1-carboxylate

C₈₁H₈₄Cl₆F₃N₁₃O₁₀ — CID 158911303

About [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone;tert-butyl 4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]benzoyl]piperazine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperazine-1-carboxylate

[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone;tert-butyl 4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]benzoyl]piperazine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperazine-1-carboxylate (PubChem CID 158911303) has the molecular formula C₈₁H₈₄Cl₆F₃N₁₃O₁₀ and a molecular weight of 1669.36 g/mol. Its IUPAC name is [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone;tert-butyl 4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]benzoyl]piperazine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone;tert-butyl 4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]benzoyl]piperazine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperazine-1-carboxylate
• PubChem CID: 158911303
• Molecular Formula: C₈₁H₈₄Cl₆F₃N₁₃O₁₀
• Molecular Weight: 1669.36 g/mol
• Exact Mass: 1665.45
• IUPAC Name: [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone;tert-butyl 4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]benzoyl]piperazine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperazine-1-carboxylate
• SMILES: CC(Oc1cc(-c2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl.CC(Oc1cc(-c2ccc(C(=O)N3CCNCC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl.CC(Oc1nc(-c2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C29H31Cl2FN4O4.C28H30Cl2FN5O4.C24H23Cl2FN4O2/c1-17(24-21(30)9-10-22(32)25(24)31)39-23-15-20(16-34-26(23)33)18-5-7-19(8-6-18)27(37)35-11-13-36(14-12-35)28(38)40-29(2,3)4;1-16(22-19(29)9-10-20(31)23(22)30)39-25-24(32)33-15-21(34-25)17-5-7-18(8-6-17)26(37)35-11-13-36(14-12-35)27(38)40-28(2,3)4;1-14(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/h5-10,15-17H,11-14H2,1-4H3,(H2,33,34);5-10,15-16H,11-14H2,1-4H3,(H2,32,33);2-7,12-14,29H,8-11H2,1H3,(H2,28,30)
• InChIKey: JGRLDRHZJWUURD-UHFFFAOYSA-N
• XLogP: 17.58
• TPSA: 289.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1669.36
LogP ≤ 5	17.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone;tert-butyl 4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]benzoyl]piperazine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperazine-1-carboxylate?

The IUPAC name of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone;tert-butyl 4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]benzoyl]piperazine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperazine-1-carboxylate (CID 158911303) is [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone;tert-butyl 4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]benzoyl]piperazine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperazine-1-carboxylate.

What is the SMILES notation for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone;tert-butyl 4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]benzoyl]piperazine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperazine-1-carboxylate?

The canonical SMILES for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone;tert-butyl 4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]benzoyl]piperazine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperazine-1-carboxylate is CC(Oc1cc(-c2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl.CC(Oc1cc(-c2ccc(C(=O)N3CCNCC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl.CC(Oc1nc(-c2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone;tert-butyl 4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]benzoyl]piperazine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperazine-1-carboxylate?

The InChIKey is JGRLDRHZJWUURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2FN4O4.C28H30Cl2FN5O4.C24H23Cl2FN4O2/c1-17(24-21(30)9-10-22(32)25(24)31)39-23-15-20(16-34-26(23)33)18-5-7-19(8-6-18)27(37)35-11-13-36(14-12-35)28(38)40-29(2,3)4;1-16(22-19(29)9-10-20(31)23(22)30)39-25-24(32)33-15-21(34-25)17-5-7-18(8-6-17)26(37)35-11-13-36(14-12-35)27(38)40-28(2,3)4;1-14(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/h5-10,15-17H,11-14H2,1-4H3,(H2,33,34);5-10,15-16H,11-14H2,1-4H3,(H2,32,33);2-7,12-14,29H,8-11H2,1H3,(H2,28,30).

What are the key properties of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone;tert-butyl 4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]benzoyl]piperazine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperazine-1-carboxylate?

[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone;tert-butyl 4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]benzoyl]piperazine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperazine-1-carboxylate has a molecular weight of 1669.36 g/mol, XLogP of 17.58, 15 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone;tert-butyl 4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]benzoyl]piperazine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 158911303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158911303 — identifiers, structure, computed properties (public domain)

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