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

C27H30F6N4O — CID 175884151

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

(3aR,6aS)-2-[dideuterio(oxan-4-yl)methyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-6-(2,4,5-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 175884151) has the molecular formula C27H30F6N4O and a molecular weight of 542.56 g/mol. Its IUPAC name is (3aR,6aS)-2-[dideuterio(oxan-4-yl)methyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-6-(2,4,5-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

• Compound Name: (3aR,6aS)-2-[dideuterio(oxan-4-yl)methyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-6-(2,4,5-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
• PubChem CID: 175884151
• Molecular Formula: C27H30F6N4O
• Molecular Weight: 542.56 g/mol
• Exact Mass: 542.24
• IUPAC Name: (3aR,6aS)-2-[dideuterio(oxan-4-yl)methyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-6-(2,4,5-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
• SMILES: [2H]C([2H])(C1CCOCC1)N1C[C@H]2CC(Nc3cc(C4(C(F)(F)F)CC4)c(-c4cc(F)c(F)cc4F)nn3)C[C@H]2C1
• InChI: InChI=1S/C27H30F6N4O/c28-21-11-23(30)22(29)9-19(21)25-20(26(3-4-26)27(31,32)33)10-24(35-36-25)34-18-7-16-13-37(14-17(16)8-18)12-15-1-5-38-6-2-15/h9-11,15-18H,1-8,12-14H2,(H,34,35)/t16-,17+,18?/i12D2
• InChIKey: PJOUODHIVLPIFW-JBELEVJQSA-N
• XLogP: 5.70
• TPSA: 50.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.56
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3aR,6aS)-2-[dideuterio(oxan-4-yl)methyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-6-(2,4,5-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 175884151) is (3aR,6aS)-2-[dideuterio(oxan-4-yl)methyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-6-(2,4,5-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

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

The canonical SMILES for (3aR,6aS)-2-[dideuterio(oxan-4-yl)methyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-6-(2,4,5-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is [2H]C([2H])(C1CCOCC1)N1C[C@H]2CC(Nc3cc(C4(C(F)(F)F)CC4)c(-c4cc(F)c(F)cc4F)nn3)C[C@H]2C1.

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

The InChIKey is PJOUODHIVLPIFW-JBELEVJQSA-N. The full InChI is InChI=1S/C27H30F6N4O/c28-21-11-23(30)22(29)9-19(21)25-20(26(3-4-26)27(31,32)33)10-24(35-36-25)34-18-7-16-13-37(14-17(16)8-18)12-15-1-5-38-6-2-15/h9-11,15-18H,1-8,12-14H2,(H,34,35)/t16-,17+,18?/i12D2.

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

(3aR,6aS)-2-[dideuterio(oxan-4-yl)methyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-6-(2,4,5-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 542.56 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-2-[dideuterio(oxan-4-yl)methyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-6-(2,4,5-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 175884151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).