[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-but-3-ynylpiperazin-1-yl)methanone

C28H27Cl2FN4O2 — CID 58886212

About [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-but-3-ynylpiperazin-1-yl)methanone

[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-but-3-ynylpiperazin-1-yl)methanone (PubChem CID 58886212) has the molecular formula C28H27Cl2FN4O2 and a molecular weight of 541.45 g/mol. Its IUPAC name is [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-but-3-ynylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-but-3-ynylpiperazin-1-yl)methanone
• PubChem CID: 58886212
• Molecular Formula: C28H27Cl2FN4O2
• Molecular Weight: 541.45 g/mol
• Exact Mass: 540.15
• IUPAC Name: [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-but-3-ynylpiperazin-1-yl)methanone
• SMILES: C#CCCN1CCN(C(=O)c2ccc(-c3cnc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)cc2)CC1
• InChI: InChI=1S/C28H27Cl2FN4O2/c1-3-4-11-34-12-14-35(15-13-34)28(36)20-7-5-19(6-8-20)21-16-24(27(32)33-17-21)37-18(2)25-22(29)9-10-23(31)26(25)30/h1,5-10,16-18H,4,11-15H2,2H3,(H2,32,33)
• InChIKey: QHSMKEYWTBQSGS-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 71.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.45
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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]-(4-but-3-ynylpiperazin-1-yl)methanone?

The IUPAC name of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-but-3-ynylpiperazin-1-yl)methanone (CID 58886212) is [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-but-3-ynylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-but-3-ynylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-but-3-ynylpiperazin-1-yl)methanone is C#CCCN1CCN(C(=O)c2ccc(-c3cnc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)cc2)CC1.

What is the InChIKey of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-but-3-ynylpiperazin-1-yl)methanone?

The InChIKey is QHSMKEYWTBQSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2FN4O2/c1-3-4-11-34-12-14-35(15-13-34)28(36)20-7-5-19(6-8-20)21-16-24(27(32)33-17-21)37-18(2)25-22(29)9-10-23(31)26(25)30/h1,5-10,16-18H,4,11-15H2,2H3,(H2,32,33).

What are the key properties of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-but-3-ynylpiperazin-1-yl)methanone?

[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-but-3-ynylpiperazin-1-yl)methanone has a molecular weight of 541.45 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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]-(4-but-3-ynylpiperazin-1-yl)methanone is sourced from PubChem (CID 58886212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).