N-[1-[6-[(3,4-difluorophenoxy)methyl]-4-(2-oxopropanoyl)-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

C26H34F2N4O5 — CID 67608012

About N-[1-[6-[(3,4-difluorophenoxy)methyl]-4-(2-oxopropanoyl)-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

N-[1-[6-[(3,4-difluorophenoxy)methyl]-4-(2-oxopropanoyl)-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 67608012) has the molecular formula C26H34F2N4O5 and a molecular weight of 520.58 g/mol. Its IUPAC name is N-[1-[6-[(3,4-difluorophenoxy)methyl]-4-(2-oxopropanoyl)-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[1-[6-[(3,4-difluorophenoxy)methyl]-4-(2-oxopropanoyl)-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
• PubChem CID: 67608012
• Molecular Formula: C26H34F2N4O5
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.25
• IUPAC Name: N-[1-[6-[(3,4-difluorophenoxy)methyl]-4-(2-oxopropanoyl)-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1CCC2C1C(COc1ccc(F)c(F)c1)=CN2C(=O)C(C)=O)C(C)(C)C
• InChI: InChI=1S/C26H34F2N4O5/c1-14(29-6)23(34)30-22(26(3,4)5)25(36)31-10-9-20-21(31)16(12-32(20)24(35)15(2)33)13-37-17-7-8-18(27)19(28)11-17/h7-8,11-12,14,20-22,29H,9-10,13H2,1-6H3,(H,30,34)
• InChIKey: HSNZXQVIIGIWKS-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-[(3,4-difluorophenoxy)methyl]-4-(2-oxopropanoyl)-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The IUPAC name of N-[1-[6-[(3,4-difluorophenoxy)methyl]-4-(2-oxopropanoyl)-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 67608012) is N-[1-[6-[(3,4-difluorophenoxy)methyl]-4-(2-oxopropanoyl)-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

What is the SMILES notation for N-[1-[6-[(3,4-difluorophenoxy)methyl]-4-(2-oxopropanoyl)-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The canonical SMILES for N-[1-[6-[(3,4-difluorophenoxy)methyl]-4-(2-oxopropanoyl)-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is CNC(C)C(=O)NC(C(=O)N1CCC2C1C(COc1ccc(F)c(F)c1)=CN2C(=O)C(C)=O)C(C)(C)C.

What is the InChIKey of N-[1-[6-[(3,4-difluorophenoxy)methyl]-4-(2-oxopropanoyl)-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The InChIKey is HSNZXQVIIGIWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N4O5/c1-14(29-6)23(34)30-22(26(3,4)5)25(36)31-10-9-20-21(31)16(12-32(20)24(35)15(2)33)13-37-17-7-8-18(27)19(28)11-17/h7-8,11-12,14,20-22,29H,9-10,13H2,1-6H3,(H,30,34).

What are the key properties of N-[1-[6-[(3,4-difluorophenoxy)methyl]-4-(2-oxopropanoyl)-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

N-[1-[6-[(3,4-difluorophenoxy)methyl]-4-(2-oxopropanoyl)-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 520.58 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[6-[(3,4-difluorophenoxy)methyl]-4-(2-oxopropanoyl)-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 67608012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).