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

C24H27ClF4N4O — CID 168795148

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

(3aS,6aR)-N-[6-(2-chloro-5-fluorophenyl)-5-(trifluoromethyl)pyridazin-3-yl]-2-[dideuterio(oxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 168795148) has the molecular formula C24H27ClF4N4O and a molecular weight of 500.96 g/mol. Its IUPAC name is (3aS,6aR)-N-[6-(2-chloro-5-fluorophenyl)-5-(trifluoromethyl)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: (3aS,6aR)-N-[6-(2-chloro-5-fluorophenyl)-5-(trifluoromethyl)pyridazin-3-yl]-2-[dideuterio(oxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
• PubChem CID: 168795148
• Molecular Formula: C24H27ClF4N4O
• Molecular Weight: 500.96 g/mol
• Exact Mass: 500.19
• IUPAC Name: (3aS,6aR)-N-[6-(2-chloro-5-fluorophenyl)-5-(trifluoromethyl)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(Nc3cc(C(F)(F)F)c(-c4cc(F)ccc4Cl)nn3)C[C@H]2C1
• InChI: InChI=1S/C24H27ClF4N4O/c25-21-2-1-17(26)9-19(21)23-20(24(27,28)29)10-22(31-32-23)30-18-7-15-12-33(13-16(15)8-18)11-14-3-5-34-6-4-14/h1-2,9-10,14-16,18H,3-8,11-13H2,(H,30,31)/t15-,16+,18?/i11D2
• InChIKey: RYMILRLUTDGXML-ODQDRIJQSA-N
• XLogP: 5.50
• TPSA: 50.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.96
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-N-[6-(2-chloro-5-fluorophenyl)-5-(trifluoromethyl)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 (3aS,6aR)-N-[6-(2-chloro-5-fluorophenyl)-5-(trifluoromethyl)pyridazin-3-yl]-2-[dideuterio(oxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 168795148) is (3aS,6aR)-N-[6-(2-chloro-5-fluorophenyl)-5-(trifluoromethyl)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 (3aS,6aR)-N-[6-(2-chloro-5-fluorophenyl)-5-(trifluoromethyl)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 (3aS,6aR)-N-[6-(2-chloro-5-fluorophenyl)-5-(trifluoromethyl)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(Nc3cc(C(F)(F)F)c(-c4cc(F)ccc4Cl)nn3)C[C@H]2C1.

What is the InChIKey of (3aS,6aR)-N-[6-(2-chloro-5-fluorophenyl)-5-(trifluoromethyl)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 RYMILRLUTDGXML-ODQDRIJQSA-N. The full InChI is InChI=1S/C24H27ClF4N4O/c25-21-2-1-17(26)9-19(21)23-20(24(27,28)29)10-22(31-32-23)30-18-7-15-12-33(13-16(15)8-18)11-14-3-5-34-6-4-14/h1-2,9-10,14-16,18H,3-8,11-13H2,(H,30,31)/t15-,16+,18?/i11D2.

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

(3aS,6aR)-N-[6-(2-chloro-5-fluorophenyl)-5-(trifluoromethyl)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 500.96 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-N-[6-(2-chloro-5-fluorophenyl)-5-(trifluoromethyl)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 168795148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).