2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide

C32H36FN5O3 — CID 177222628

About 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide

2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide (PubChem CID 177222628) has the molecular formula C32H36FN5O3 and a molecular weight of 557.67 g/mol. Its IUPAC name is 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
• PubChem CID: 177222628
• Molecular Formula: C32H36FN5O3
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.28
• IUPAC Name: 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
• SMILES: CN(C)C(=O)c1ccc(CN2CCn3c(C(=O)NCc4ccc(NC(=O)[C@@H]5C[C@@H]5F)cc4)ccc3C23CCC3)cc1
• InChI: InChI=1S/C32H36FN5O3/c1-36(2)31(41)23-8-4-22(5-9-23)20-37-16-17-38-27(12-13-28(38)32(37)14-3-15-32)30(40)34-19-21-6-10-24(11-7-21)35-29(39)25-18-26(25)33/h4-13,25-26H,3,14-20H2,1-2H3,(H,34,40)(H,35,39)/t25-,26+/m1/s1
• InChIKey: HKGVGXVDYXFZHO-FTJBHMTQSA-N
• XLogP: 4.31
• TPSA: 86.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide?

The IUPAC name of 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide (CID 177222628) is 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide.

What is the SMILES notation for 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide?

The canonical SMILES for 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide is CN(C)C(=O)c1ccc(CN2CCn3c(C(=O)NCc4ccc(NC(=O)[C@@H]5C[C@@H]5F)cc4)ccc3C23CCC3)cc1.

What is the InChIKey of 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide?

The InChIKey is HKGVGXVDYXFZHO-FTJBHMTQSA-N. The full InChI is InChI=1S/C32H36FN5O3/c1-36(2)31(41)23-8-4-22(5-9-23)20-37-16-17-38-27(12-13-28(38)32(37)14-3-15-32)30(40)34-19-21-6-10-24(11-7-21)35-29(39)25-18-26(25)33/h4-13,25-26H,3,14-20H2,1-2H3,(H,34,40)(H,35,39)/t25-,26+/m1/s1.

What are the key properties of 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide?

2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide has a molecular weight of 557.67 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide is sourced from PubChem (CID 177222628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).