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

C23H22Cl2FN5O3 — CID 78320925

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

4-[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-methoxy-3-pyridinyl]piperazin-2-one (PubChem CID 78320925) has the molecular formula C23H22Cl2FN5O3 and a molecular weight of 506.37 g/mol. Its IUPAC name is 4-[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-methoxy-3-pyridinyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-methoxy-3-pyridinyl]piperazin-2-one
• PubChem CID: 78320925
• Molecular Formula: C23H22Cl2FN5O3
• Molecular Weight: 506.37 g/mol
• Exact Mass: 505.11
• IUPAC Name: 4-[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-methoxy-3-pyridinyl]piperazin-2-one
• SMILES: COc1c(-c2cnc(N)c(O[C@H](C)c3c(Cl)ccc(F)c3Cl)c2)cncc1N1CCNC(=O)C1
• InChI: InChI=1S/C23H22Cl2FN5O3/c1-12(20-15(24)3-4-16(26)21(20)25)34-18-7-13(8-30-23(18)27)14-9-28-10-17(22(14)33-2)31-6-5-29-19(32)11-31/h3-4,7-10,12H,5-6,11H2,1-2H3,(H2,27,30)(H,29,32)/t12-/m1/s1
• InChIKey: LKPTUNABVXYZBB-GFCCVEGCSA-N
• XLogP: 4.26
• TPSA: 102.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.37
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-methoxy-3-pyridinyl]piperazin-2-one (CID 78320925) is 4-[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-methoxy-3-pyridinyl]piperazin-2-one.

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

The canonical SMILES for 4-[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-methoxy-3-pyridinyl]piperazin-2-one is COc1c(-c2cnc(N)c(O[C@H](C)c3c(Cl)ccc(F)c3Cl)c2)cncc1N1CCNC(=O)C1.

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

The InChIKey is LKPTUNABVXYZBB-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H22Cl2FN5O3/c1-12(20-15(24)3-4-16(26)21(20)25)34-18-7-13(8-30-23(18)27)14-9-28-10-17(22(14)33-2)31-6-5-29-19(32)11-31/h3-4,7-10,12H,5-6,11H2,1-2H3,(H2,27,30)(H,29,32)/t12-/m1/s1.

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

4-[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-methoxy-3-pyridinyl]piperazin-2-one has a molecular weight of 506.37 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-methoxy-3-pyridinyl]piperazin-2-one is sourced from PubChem (CID 78320925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).