2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide

C26H25F4N3O — CID 155016575

About 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide

2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide (PubChem CID 155016575) has the molecular formula C26H25F4N3O and a molecular weight of 471.50 g/mol. Its IUPAC name is 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide.

Molecular Properties

• Compound Name: 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide
• PubChem CID: 155016575
• Molecular Formula: C26H25F4N3O
• Molecular Weight: 471.50 g/mol
• Exact Mass: 471.19
• IUPAC Name: 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide
• SMILES: CC(C(=O)Nc1ccc(C(F)(F)F)cn1)C1CC2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1
• InChI: InChI=1S/C26H25F4N3O/c1-14(25(34)33-24-5-2-19(13-32-24)26(28,29)30)15-8-16-10-18(11-17(16)9-15)21-6-7-31-23-4-3-20(27)12-22(21)23/h2-7,12-18H,8-11H2,1H3,(H,32,33,34)/t14?,15?,16-,17?,18?/m0/s1
• InChIKey: QPQSARSUZDMEIT-HNICDYJYSA-N
• XLogP: 6.58
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.50
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide?

The IUPAC name of 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide (CID 155016575) is 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide.

What is the SMILES notation for 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide?

The canonical SMILES for 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide is CC(C(=O)Nc1ccc(C(F)(F)F)cn1)C1CC2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1.

What is the InChIKey of 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide?

The InChIKey is QPQSARSUZDMEIT-HNICDYJYSA-N. The full InChI is InChI=1S/C26H25F4N3O/c1-14(25(34)33-24-5-2-19(13-32-24)26(28,29)30)15-8-16-10-18(11-17(16)9-15)21-6-7-31-23-4-3-20(27)12-22(21)23/h2-7,12-18H,8-11H2,1H3,(H,32,33,34)/t14?,15?,16-,17?,18?/m0/s1.

What are the key properties of 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide?

2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide has a molecular weight of 471.50 g/mol, XLogP of 6.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide is sourced from PubChem (CID 155016575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).