(2R)-2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide

C26H26F6N2OS — CID 146266914

About (2R)-2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide

(2R)-2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide (PubChem CID 146266914) has the molecular formula C26H26F6N2OS and a molecular weight of 528.56 g/mol. Its IUPAC name is (2R)-2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide
• PubChem CID: 146266914
• Molecular Formula: C26H26F6N2OS
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.17
• IUPAC Name: (2R)-2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide
• SMILES: C[C@@H](C(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1)C1C[C@H]2CC(c3ccnc4ccc(F)cc34)C[C@H]2C1
• InChI: InChI=1S/C26H26F6N2OS/c1-15(26(35)34-21-3-5-22(6-4-21)36(28,29,30,31)32)16-10-17-12-19(13-18(17)11-16)23-8-9-33-25-7-2-20(27)14-24(23)25/h2-9,14-19H,10-13H2,1H3,(H,34,35)/t15-,16?,17-,18+,19?/m1/s1
• InChIKey: POVNQLKFAFGVCD-BXBVOISASA-N
• XLogP: 8.83
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide?

The IUPAC name of (2R)-2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide (CID 146266914) is (2R)-2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide.

What is the SMILES notation for (2R)-2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide?

The canonical SMILES for (2R)-2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide is C[C@@H](C(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1)C1C[C@H]2CC(c3ccnc4ccc(F)cc34)C[C@H]2C1.

What is the InChIKey of (2R)-2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide?

The InChIKey is POVNQLKFAFGVCD-BXBVOISASA-N. The full InChI is InChI=1S/C26H26F6N2OS/c1-15(26(35)34-21-3-5-22(6-4-21)36(28,29,30,31)32)16-10-17-12-19(13-18(17)11-16)23-8-9-33-25-7-2-20(27)14-24(23)25/h2-9,14-19H,10-13H2,1H3,(H,34,35)/t15-,16?,17-,18+,19?/m1/s1.

What are the key properties of (2R)-2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide?

(2R)-2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide has a molecular weight of 528.56 g/mol, XLogP of 8.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide is sourced from PubChem (CID 146266914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).