6-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N,N-dimethyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxamide

C27H27Cl2FN6O3 — CID 50938756

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

6-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N,N-dimethyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxamide (PubChem CID 50938756) has the molecular formula C27H27Cl2FN6O3 and a molecular weight of 573.46 g/mol. Its IUPAC name is 6-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N,N-dimethyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxamide.

Molecular Properties

• Compound Name: 6-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N,N-dimethyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxamide
• PubChem CID: 50938756
• Molecular Formula: C27H27Cl2FN6O3
• Molecular Weight: 573.46 g/mol
• Exact Mass: 572.15
• IUPAC Name: 6-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N,N-dimethyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxamide
• SMILES: C[C@@H](Oc1nc(-c2ccc3c(c2)NC(=O)C32CCN(C(=O)N(C)C)CC2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C27H27Cl2FN6O3/c1-14(21-17(28)6-7-18(30)22(21)29)39-24-23(31)32-13-20(33-24)15-4-5-16-19(12-15)34-25(37)27(16)8-10-36(11-9-27)26(38)35(2)3/h4-7,12-14H,8-11H2,1-3H3,(H2,31,32)(H,34,37)/t14-/m1/s1
• InChIKey: YULFNDYCSOOERP-CQSZACIVSA-N
• XLogP: 5.28
• TPSA: 113.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.46
LogP ≤ 5	5.28
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]-N,N-dimethyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxamide?

The IUPAC name of 6-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N,N-dimethyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxamide (CID 50938756) is 6-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N,N-dimethyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxamide.

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

The canonical SMILES for 6-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N,N-dimethyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxamide is C[C@@H](Oc1nc(-c2ccc3c(c2)NC(=O)C32CCN(C(=O)N(C)C)CC2)cnc1N)c1c(Cl)ccc(F)c1Cl.

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

The InChIKey is YULFNDYCSOOERP-CQSZACIVSA-N. The full InChI is InChI=1S/C27H27Cl2FN6O3/c1-14(21-17(28)6-7-18(30)22(21)29)39-24-23(31)32-13-20(33-24)15-4-5-16-19(12-15)34-25(37)27(16)8-10-36(11-9-27)26(38)35(2)3/h4-7,12-14H,8-11H2,1-3H3,(H2,31,32)(H,34,37)/t14-/m1/s1.

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

6-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N,N-dimethyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxamide has a molecular weight of 573.46 g/mol, XLogP of 5.28, 4 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]-N,N-dimethyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 50938756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).