N-[1-[6-[(3,4-difluorophenoxy)methyl]-3a-methyl-2,3,4,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

C24H36F2N4O3 — CID 90809704

About N-[1-[6-[(3,4-difluorophenoxy)methyl]-3a-methyl-2,3,4,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

N-[1-[6-[(3,4-difluorophenoxy)methyl]-3a-methyl-2,3,4,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 90809704) has the molecular formula C24H36F2N4O3 and a molecular weight of 466.57 g/mol. Its IUPAC name is N-[1-[6-[(3,4-difluorophenoxy)methyl]-3a-methyl-2,3,4,5,6,6a-hexahydropyrrolo[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]-3a-methyl-2,3,4,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
• PubChem CID: 90809704
• Molecular Formula: C24H36F2N4O3
• Molecular Weight: 466.57 g/mol
• Exact Mass: 466.28
• IUPAC Name: N-[1-[6-[(3,4-difluorophenoxy)methyl]-3a-methyl-2,3,4,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1CCC2(C)NCC(COc3ccc(F)c(F)c3)C12)C(C)(C)C
• InChI: InChI=1S/C24H36F2N4O3/c1-14(27-6)21(31)29-19(23(2,3)4)22(32)30-10-9-24(5)20(30)15(12-28-24)13-33-16-7-8-17(25)18(26)11-16/h7-8,11,14-15,19-20,27-28H,9-10,12-13H2,1-6H3,(H,29,31)
• InChIKey: FVJCOFMNVSIEPC-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.57
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-[(3,4-difluorophenoxy)methyl]-3a-methyl-2,3,4,5,6,6a-hexahydropyrrolo[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]-3a-methyl-2,3,4,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 90809704) is N-[1-[6-[(3,4-difluorophenoxy)methyl]-3a-methyl-2,3,4,5,6,6a-hexahydropyrrolo[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]-3a-methyl-2,3,4,5,6,6a-hexahydropyrrolo[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]-3a-methyl-2,3,4,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is CNC(C)C(=O)NC(C(=O)N1CCC2(C)NCC(COc3ccc(F)c(F)c3)C12)C(C)(C)C.

What is the InChIKey of N-[1-[6-[(3,4-difluorophenoxy)methyl]-3a-methyl-2,3,4,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The InChIKey is FVJCOFMNVSIEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F2N4O3/c1-14(27-6)21(31)29-19(23(2,3)4)22(32)30-10-9-24(5)20(30)15(12-28-24)13-33-16-7-8-17(25)18(26)11-16/h7-8,11,14-15,19-20,27-28H,9-10,12-13H2,1-6H3,(H,29,31).

What are the key properties of N-[1-[6-[(3,4-difluorophenoxy)methyl]-3a-methyl-2,3,4,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

N-[1-[6-[(3,4-difluorophenoxy)methyl]-3a-methyl-2,3,4,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 466.57 g/mol, XLogP of 2.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[6-[(3,4-difluorophenoxy)methyl]-3a-methyl-2,3,4,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 90809704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).