8-(3-chloro-2-fluorophenyl)-7-(4-chloro-2-fluorophenyl)-2-[(3S)-3,4-dihydroxybutyl]-6-(2,2-dimethylpropyl)-1-oxo-4,6,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile

C29H33Cl2F2N3O3 — CID 66688319

About 8-(3-chloro-2-fluorophenyl)-7-(4-chloro-2-fluorophenyl)-2-[(3S)-3,4-dihydroxybutyl]-6-(2,2-dimethylpropyl)-1-oxo-4,6,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile

8-(3-chloro-2-fluorophenyl)-7-(4-chloro-2-fluorophenyl)-2-[(3S)-3,4-dihydroxybutyl]-6-(2,2-dimethylpropyl)-1-oxo-4,6,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile (PubChem CID 66688319) has the molecular formula C29H33Cl2F2N3O3 and a molecular weight of 580.50 g/mol. Its IUPAC name is 8-(3-chloro-2-fluorophenyl)-7-(4-chloro-2-fluorophenyl)-2-[(3S)-3,4-dihydroxybutyl]-6-(2,2-dimethylpropyl)-1-oxo-4,6,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile.

Molecular Properties

• Compound Name: 8-(3-chloro-2-fluorophenyl)-7-(4-chloro-2-fluorophenyl)-2-[(3S)-3,4-dihydroxybutyl]-6-(2,2-dimethylpropyl)-1-oxo-4,6,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile
• PubChem CID: 66688319
• Molecular Formula: C29H33Cl2F2N3O3
• Molecular Weight: 580.50 g/mol
• Exact Mass: 579.19
• IUPAC Name: 8-(3-chloro-2-fluorophenyl)-7-(4-chloro-2-fluorophenyl)-2-[(3S)-3,4-dihydroxybutyl]-6-(2,2-dimethylpropyl)-1-oxo-4,6,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile
• SMILES: CC(C)(C)CC1N2CCN(CC[C@H](O)CO)C(=O)C2C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F
• InChI: InChI=1S/C29H33Cl2F2N3O3/c1-28(2,3)14-23-29(16-34,20-8-7-17(30)13-22(20)32)24(19-5-4-6-21(31)25(19)33)26-27(39)35(11-12-36(23)26)10-9-18(38)15-37/h4-8,13,18,23-24,26,37-38H,9-12,14-15H2,1-3H3/t18-,23?,24?,26?,29?/m0/s1
• InChIKey: YPHAMIUMMWBOJN-ADLIRBCJSA-N
• XLogP: 4.89
• TPSA: 87.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.50
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-2-fluorophenyl)-7-(4-chloro-2-fluorophenyl)-2-[(3S)-3,4-dihydroxybutyl]-6-(2,2-dimethylpropyl)-1-oxo-4,6,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile?

The IUPAC name of 8-(3-chloro-2-fluorophenyl)-7-(4-chloro-2-fluorophenyl)-2-[(3S)-3,4-dihydroxybutyl]-6-(2,2-dimethylpropyl)-1-oxo-4,6,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile (CID 66688319) is 8-(3-chloro-2-fluorophenyl)-7-(4-chloro-2-fluorophenyl)-2-[(3S)-3,4-dihydroxybutyl]-6-(2,2-dimethylpropyl)-1-oxo-4,6,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile.

What is the SMILES notation for 8-(3-chloro-2-fluorophenyl)-7-(4-chloro-2-fluorophenyl)-2-[(3S)-3,4-dihydroxybutyl]-6-(2,2-dimethylpropyl)-1-oxo-4,6,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile?

The canonical SMILES for 8-(3-chloro-2-fluorophenyl)-7-(4-chloro-2-fluorophenyl)-2-[(3S)-3,4-dihydroxybutyl]-6-(2,2-dimethylpropyl)-1-oxo-4,6,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile is CC(C)(C)CC1N2CCN(CC[C@H](O)CO)C(=O)C2C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F.

What is the InChIKey of 8-(3-chloro-2-fluorophenyl)-7-(4-chloro-2-fluorophenyl)-2-[(3S)-3,4-dihydroxybutyl]-6-(2,2-dimethylpropyl)-1-oxo-4,6,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile?

The InChIKey is YPHAMIUMMWBOJN-ADLIRBCJSA-N. The full InChI is InChI=1S/C29H33Cl2F2N3O3/c1-28(2,3)14-23-29(16-34,20-8-7-17(30)13-22(20)32)24(19-5-4-6-21(31)25(19)33)26-27(39)35(11-12-36(23)26)10-9-18(38)15-37/h4-8,13,18,23-24,26,37-38H,9-12,14-15H2,1-3H3/t18-,23?,24?,26?,29?/m0/s1.

What are the key properties of 8-(3-chloro-2-fluorophenyl)-7-(4-chloro-2-fluorophenyl)-2-[(3S)-3,4-dihydroxybutyl]-6-(2,2-dimethylpropyl)-1-oxo-4,6,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile?

8-(3-chloro-2-fluorophenyl)-7-(4-chloro-2-fluorophenyl)-2-[(3S)-3,4-dihydroxybutyl]-6-(2,2-dimethylpropyl)-1-oxo-4,6,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile has a molecular weight of 580.50 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-chloro-2-fluorophenyl)-7-(4-chloro-2-fluorophenyl)-2-[(3S)-3,4-dihydroxybutyl]-6-(2,2-dimethylpropyl)-1-oxo-4,6,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile is sourced from PubChem (CID 66688319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).