N-[6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide

C32H39F3N4O3S — CID 67135077

About N-[6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide

N-[6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide (PubChem CID 67135077) has the molecular formula C32H39F3N4O3S and a molecular weight of 616.75 g/mol. Its IUPAC name is N-[6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide
• PubChem CID: 67135077
• Molecular Formula: C32H39F3N4O3S
• Molecular Weight: 616.75 g/mol
• Exact Mass: 616.27
• IUPAC Name: N-[6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide
• SMILES: CC(C)(C)CNCc1ccc2c(c1)CCC(NC(=O)CC1c3cccn3CCN1S(=O)(=O)c1cccc(C(F)(F)F)c1)C2
• InChI: InChI=1S/C32H39F3N4O3S/c1-31(2,3)21-36-20-22-9-10-24-17-26(12-11-23(24)16-22)37-30(40)19-29-28-8-5-13-38(28)14-15-39(29)43(41,42)27-7-4-6-25(18-27)32(33,34)35/h4-10,13,16,18,26,29,36H,11-12,14-15,17,19-21H2,1-3H3,(H,37,40)
• InChIKey: SZXBNMONKPPGRA-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.75
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide?

The IUPAC name of N-[6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide (CID 67135077) is N-[6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide.

What is the SMILES notation for N-[6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide?

The canonical SMILES for N-[6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide is CC(C)(C)CNCc1ccc2c(c1)CCC(NC(=O)CC1c3cccn3CCN1S(=O)(=O)c1cccc(C(F)(F)F)c1)C2.

What is the InChIKey of N-[6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide?

The InChIKey is SZXBNMONKPPGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N4O3S/c1-31(2,3)21-36-20-22-9-10-24-17-26(12-11-23(24)16-22)37-30(40)19-29-28-8-5-13-38(28)14-15-39(29)43(41,42)27-7-4-6-25(18-27)32(33,34)35/h4-10,13,16,18,26,29,36H,11-12,14-15,17,19-21H2,1-3H3,(H,37,40).

What are the key properties of N-[6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide?

N-[6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide has a molecular weight of 616.75 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide is sourced from PubChem (CID 67135077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).