4-butyl-N-[2-[(1R)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide

C29H34FN3O2 — CID 92956769

About 4-butyl-N-[2-[(1R)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide

4-butyl-N-[2-[(1R)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide (PubChem CID 92956769) has the molecular formula C29H34FN3O2 and a molecular weight of 475.61 g/mol. Its IUPAC name is 4-butyl-N-[2-[(1R)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide.

Molecular Properties

• Compound Name: 4-butyl-N-[2-[(1R)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide
• PubChem CID: 92956769
• Molecular Formula: C29H34FN3O2
• Molecular Weight: 475.61 g/mol
• Exact Mass: 475.26
• IUPAC Name: 4-butyl-N-[2-[(1R)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide
• SMILES: CCCCc1ccc(C(=O)N(CCC)CC(=O)N2CCn3cccc3[C@H]2c2ccccc2F)cc1
• InChI: InChI=1S/C29H34FN3O2/c1-3-5-9-22-13-15-23(16-14-22)29(35)32(17-4-2)21-27(34)33-20-19-31-18-8-12-26(31)28(33)24-10-6-7-11-25(24)30/h6-8,10-16,18,28H,3-5,9,17,19-21H2,1-2H3/t28-/m1/s1
• InChIKey: COUNMAQLBFNZEU-MUUNZHRXSA-N
• XLogP: 5.45
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.61
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[2-[(1R)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide?

The IUPAC name of 4-butyl-N-[2-[(1R)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide (CID 92956769) is 4-butyl-N-[2-[(1R)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide.

What is the SMILES notation for 4-butyl-N-[2-[(1R)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide?

The canonical SMILES for 4-butyl-N-[2-[(1R)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide is CCCCc1ccc(C(=O)N(CCC)CC(=O)N2CCn3cccc3[C@H]2c2ccccc2F)cc1.

What is the InChIKey of 4-butyl-N-[2-[(1R)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide?

The InChIKey is COUNMAQLBFNZEU-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H34FN3O2/c1-3-5-9-22-13-15-23(16-14-22)29(35)32(17-4-2)21-27(34)33-20-19-31-18-8-12-26(31)28(33)24-10-6-7-11-25(24)30/h6-8,10-16,18,28H,3-5,9,17,19-21H2,1-2H3/t28-/m1/s1.

What are the key properties of 4-butyl-N-[2-[(1R)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide?

4-butyl-N-[2-[(1R)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide has a molecular weight of 475.61 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-N-[2-[(1R)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide is sourced from PubChem (CID 92956769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).