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

C25H24Cl2FN3O3 — CID 58885884

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

[4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone (PubChem CID 58885884) has the molecular formula C25H24Cl2FN3O3 and a molecular weight of 504.39 g/mol. Its IUPAC name is [4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone
• PubChem CID: 58885884
• Molecular Formula: C25H24Cl2FN3O3
• Molecular Weight: 504.39 g/mol
• Exact Mass: 503.12
• IUPAC Name: [4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone
• SMILES: C[C@H](Oc1cc(-c2ccc(C(=O)N3CCC[C@H](O)C3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C25H24Cl2FN3O3/c1-14(22-19(26)8-9-20(28)23(22)27)34-21-11-17(12-30-24(21)29)15-4-6-16(7-5-15)25(33)31-10-2-3-18(32)13-31/h4-9,11-12,14,18,32H,2-3,10,13H2,1H3,(H2,29,30)/t14-,18-/m0/s1
• InChIKey: BOLKWIPZOOSCRV-KSSFIOAISA-N
• XLogP: 5.51
• TPSA: 88.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.39
LogP ≤ 5	5.51
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-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone?

The IUPAC name of [4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone (CID 58885884) is [4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone.

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

The canonical SMILES for [4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone is C[C@H](Oc1cc(-c2ccc(C(=O)N3CCC[C@H](O)C3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl.

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

The InChIKey is BOLKWIPZOOSCRV-KSSFIOAISA-N. The full InChI is InChI=1S/C25H24Cl2FN3O3/c1-14(22-19(26)8-9-20(28)23(22)27)34-21-11-17(12-30-24(21)29)15-4-6-16(7-5-15)25(33)31-10-2-3-18(32)13-31/h4-9,11-12,14,18,32H,2-3,10,13H2,1H3,(H2,29,30)/t14-,18-/m0/s1.

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

[4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 504.39 g/mol, XLogP of 5.51, 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-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 58885884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).