6-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one

C26H26Cl2FN5O2 — CID 50938639

About 6-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one

6-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 50938639) has the molecular formula C26H26Cl2FN5O2 and a molecular weight of 530.43 g/mol. Its IUPAC name is 6-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one.

Molecular Properties

• Compound Name: 6-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one
• PubChem CID: 50938639
• Molecular Formula: C26H26Cl2FN5O2
• Molecular Weight: 530.43 g/mol
• Exact Mass: 529.14
• IUPAC Name: 6-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one
• SMILES: CCN1CCC2(CC1)C(=O)Nc1cc(-c3cnc(N)c(O[C@H](C)c4c(Cl)ccc(F)c4Cl)n3)ccc12
• InChI: InChI=1S/C26H26Cl2FN5O2/c1-3-34-10-8-26(9-11-34)16-5-4-15(12-19(16)33-25(26)35)20-13-31-23(30)24(32-20)36-14(2)21-17(27)6-7-18(29)22(21)28/h4-7,12-14H,3,8-11H2,1-2H3,(H2,30,31)(H,33,35)/t14-/m1/s1
• InChIKey: AENAAWVZKPTFDQ-CQSZACIVSA-N
• XLogP: 5.62
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.43
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one?

The IUPAC name of 6-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one (CID 50938639) is 6-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one.

What is the SMILES notation for 6-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one?

The canonical SMILES for 6-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one is CCN1CCC2(CC1)C(=O)Nc1cc(-c3cnc(N)c(O[C@H](C)c4c(Cl)ccc(F)c4Cl)n3)ccc12.

What is the InChIKey of 6-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one?

The InChIKey is AENAAWVZKPTFDQ-CQSZACIVSA-N. The full InChI is InChI=1S/C26H26Cl2FN5O2/c1-3-34-10-8-26(9-11-34)16-5-4-15(12-19(16)33-25(26)35)20-13-31-23(30)24(32-20)36-14(2)21-17(27)6-7-18(29)22(21)28/h4-7,12-14H,3,8-11H2,1-2H3,(H2,30,31)(H,33,35)/t14-/m1/s1.

What are the key properties of 6-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one?

6-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one has a molecular weight of 530.43 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 50938639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).