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

C27H36F3N5O — CID 175998626

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

(3aS,6aR)-2-[dideuterio-(2,2,6,6-tetramethyloxan-4-yl)methyl]-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 175998626) has the molecular formula C27H36F3N5O and a molecular weight of 505.63 g/mol. Its IUPAC name is (3aS,6aR)-2-[dideuterio-(2,2,6,6-tetramethyloxan-4-yl)methyl]-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

• Compound Name: (3aS,6aR)-2-[dideuterio-(2,2,6,6-tetramethyloxan-4-yl)methyl]-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
• PubChem CID: 175998626
• Molecular Formula: C27H36F3N5O
• Molecular Weight: 505.63 g/mol
• Exact Mass: 505.30
• IUPAC Name: (3aS,6aR)-2-[dideuterio-(2,2,6,6-tetramethyloxan-4-yl)methyl]-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
• SMILES: [2H]C([2H])(C1CC(C)(C)OC(C)(C)C1)N1C[C@H]2CC(Nc3ccc(-c4cccnc4C(F)(F)F)nn3)C[C@H]2C1
• InChI: InChI=1S/C27H36F3N5O/c1-25(2)12-17(13-26(3,4)36-25)14-35-15-18-10-20(11-19(18)16-35)32-23-8-7-22(33-34-23)21-6-5-9-31-24(21)27(28,29)30/h5-9,17-20H,10-16H2,1-4H3,(H,32,34)/t18-,19+,20?/i14D2
• InChIKey: IKGIKGFRZULYMM-QIWFHWHYSA-N
• XLogP: 5.66
• TPSA: 63.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.63
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3aS,6aR)-2-[dideuterio-(2,2,6,6-tetramethyloxan-4-yl)methyl]-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 175998626) is (3aS,6aR)-2-[dideuterio-(2,2,6,6-tetramethyloxan-4-yl)methyl]-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

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

The canonical SMILES for (3aS,6aR)-2-[dideuterio-(2,2,6,6-tetramethyloxan-4-yl)methyl]-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is [2H]C([2H])(C1CC(C)(C)OC(C)(C)C1)N1C[C@H]2CC(Nc3ccc(-c4cccnc4C(F)(F)F)nn3)C[C@H]2C1.

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

The InChIKey is IKGIKGFRZULYMM-QIWFHWHYSA-N. The full InChI is InChI=1S/C27H36F3N5O/c1-25(2)12-17(13-26(3,4)36-25)14-35-15-18-10-20(11-19(18)16-35)32-23-8-7-22(33-34-23)21-6-5-9-31-24(21)27(28,29)30/h5-9,17-20H,10-16H2,1-4H3,(H,32,34)/t18-,19+,20?/i14D2.

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

(3aS,6aR)-2-[dideuterio-(2,2,6,6-tetramethyloxan-4-yl)methyl]-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 505.63 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-2-[dideuterio-(2,2,6,6-tetramethyloxan-4-yl)methyl]-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 175998626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).