(3aR,6aS)-N-[4-cyclobutyl-6-(5-fluoro-2-methylphenyl)pyridazin-3-yl]-2-[dideuterio(oxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

C28H37FN4O — CID 175884294

About (3aR,6aS)-N-[4-cyclobutyl-6-(5-fluoro-2-methylphenyl)pyridazin-3-yl]-2-[dideuterio(oxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

(3aR,6aS)-N-[4-cyclobutyl-6-(5-fluoro-2-methylphenyl)pyridazin-3-yl]-2-[dideuterio(oxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 175884294) has the molecular formula C28H37FN4O and a molecular weight of 466.64 g/mol. Its IUPAC name is (3aR,6aS)-N-[4-cyclobutyl-6-(5-fluoro-2-methylphenyl)pyridazin-3-yl]-2-[dideuterio(oxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

• Compound Name: (3aR,6aS)-N-[4-cyclobutyl-6-(5-fluoro-2-methylphenyl)pyridazin-3-yl]-2-[dideuterio(oxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
• PubChem CID: 175884294
• Molecular Formula: C28H37FN4O
• Molecular Weight: 466.64 g/mol
• Exact Mass: 466.31
• IUPAC Name: (3aR,6aS)-N-[4-cyclobutyl-6-(5-fluoro-2-methylphenyl)pyridazin-3-yl]-2-[dideuterio(oxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
• SMILES: [2H]C([2H])(C1CCOCC1)N1C[C@H]2CC(Nc3nnc(-c4cc(F)ccc4C)cc3C3CCC3)C[C@H]2C1
• InChI: InChI=1S/C28H37FN4O/c1-18-5-6-23(29)13-25(18)27-14-26(20-3-2-4-20)28(32-31-27)30-24-11-21-16-33(17-22(21)12-24)15-19-7-9-34-10-8-19/h5-6,13-14,19-22,24H,2-4,7-12,15-17H2,1H3,(H,30,32)/t21-,22+,24?/i15D2
• InChIKey: WUFDGRUIAGNOLD-AKFUUUOFSA-N
• XLogP: 5.41
• TPSA: 50.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.64
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N-[4-cyclobutyl-6-(5-fluoro-2-methylphenyl)pyridazin-3-yl]-2-[dideuterio(oxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?

The IUPAC name of (3aR,6aS)-N-[4-cyclobutyl-6-(5-fluoro-2-methylphenyl)pyridazin-3-yl]-2-[dideuterio(oxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 175884294) is (3aR,6aS)-N-[4-cyclobutyl-6-(5-fluoro-2-methylphenyl)pyridazin-3-yl]-2-[dideuterio(oxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

What is the SMILES notation for (3aR,6aS)-N-[4-cyclobutyl-6-(5-fluoro-2-methylphenyl)pyridazin-3-yl]-2-[dideuterio(oxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?

The canonical SMILES for (3aR,6aS)-N-[4-cyclobutyl-6-(5-fluoro-2-methylphenyl)pyridazin-3-yl]-2-[dideuterio(oxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is [2H]C([2H])(C1CCOCC1)N1C[C@H]2CC(Nc3nnc(-c4cc(F)ccc4C)cc3C3CCC3)C[C@H]2C1.

What is the InChIKey of (3aR,6aS)-N-[4-cyclobutyl-6-(5-fluoro-2-methylphenyl)pyridazin-3-yl]-2-[dideuterio(oxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?

The InChIKey is WUFDGRUIAGNOLD-AKFUUUOFSA-N. The full InChI is InChI=1S/C28H37FN4O/c1-18-5-6-23(29)13-25(18)27-14-26(20-3-2-4-20)28(32-31-27)30-24-11-21-16-33(17-22(21)12-24)15-19-7-9-34-10-8-19/h5-6,13-14,19-22,24H,2-4,7-12,15-17H2,1H3,(H,30,32)/t21-,22+,24?/i15D2.

What are the key properties of (3aR,6aS)-N-[4-cyclobutyl-6-(5-fluoro-2-methylphenyl)pyridazin-3-yl]-2-[dideuterio(oxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?

(3aR,6aS)-N-[4-cyclobutyl-6-(5-fluoro-2-methylphenyl)pyridazin-3-yl]-2-[dideuterio(oxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 466.64 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-N-[4-cyclobutyl-6-(5-fluoro-2-methylphenyl)pyridazin-3-yl]-2-[dideuterio(oxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 175884294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).