1-[4-[4-[4-amino-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-(ethylamino)ethanone

C26H30Cl2FN5O2 — CID 123975772

About 1-[4-[4-[4-amino-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-(ethylamino)ethanone

1-[4-[4-[4-amino-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-(ethylamino)ethanone (PubChem CID 123975772) has the molecular formula C26H30Cl2FN5O2 and a molecular weight of 534.46 g/mol. Its IUPAC name is 1-[4-[4-[4-amino-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-(ethylamino)ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[4-amino-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-(ethylamino)ethanone
• PubChem CID: 123975772
• Molecular Formula: C26H30Cl2FN5O2
• Molecular Weight: 534.46 g/mol
• Exact Mass: 533.18
• IUPAC Name: 1-[4-[4-[4-amino-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-(ethylamino)ethanone
• SMILES: CCNCC(=O)N1CCC(n2cc(-c3ccc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)cn2)CC1
• InChI: InChI=1S/C26H30Cl2FN5O2/c1-3-31-14-24(35)33-10-8-19(9-11-33)34-15-18(13-32-34)17-4-7-22(30)23(12-17)36-16(2)25-20(27)5-6-21(29)26(25)28/h4-7,12-13,15-16,19,31H,3,8-11,14,30H2,1-2H3
• InChIKey: LXZDCZQLDQYLKQ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 85.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.46
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-amino-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-(ethylamino)ethanone?

The IUPAC name of 1-[4-[4-[4-amino-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-(ethylamino)ethanone (CID 123975772) is 1-[4-[4-[4-amino-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-(ethylamino)ethanone.

What is the SMILES notation for 1-[4-[4-[4-amino-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-(ethylamino)ethanone?

The canonical SMILES for 1-[4-[4-[4-amino-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-(ethylamino)ethanone is CCNCC(=O)N1CCC(n2cc(-c3ccc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)cn2)CC1.

What is the InChIKey of 1-[4-[4-[4-amino-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-(ethylamino)ethanone?

The InChIKey is LXZDCZQLDQYLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2FN5O2/c1-3-31-14-24(35)33-10-8-19(9-11-33)34-15-18(13-32-34)17-4-7-22(30)23(12-17)36-16(2)25-20(27)5-6-21(29)26(25)28/h4-7,12-13,15-16,19,31H,3,8-11,14,30H2,1-2H3.

What are the key properties of 1-[4-[4-[4-amino-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-(ethylamino)ethanone?

1-[4-[4-[4-amino-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-(ethylamino)ethanone has a molecular weight of 534.46 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-amino-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]pyrazol-1-yl]piperidin-1-yl]-2-(ethylamino)ethanone is sourced from PubChem (CID 123975772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).