6-[3-[(3aS,6aR)-2-fluoro-5-(6-fluoroquinolin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]-2-oxopropyl]pyridine-3-carbonitrile

C26H23F2N3O — CID 158089922

About 6-[3-[(3aS,6aR)-2-fluoro-5-(6-fluoroquinolin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]-2-oxopropyl]pyridine-3-carbonitrile

6-[3-[(3aS,6aR)-2-fluoro-5-(6-fluoroquinolin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]-2-oxopropyl]pyridine-3-carbonitrile (PubChem CID 158089922) has the molecular formula C26H23F2N3O and a molecular weight of 431.49 g/mol. Its IUPAC name is 6-[3-[(3aS,6aR)-2-fluoro-5-(6-fluoroquinolin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]-2-oxopropyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[3-[(3aS,6aR)-2-fluoro-5-(6-fluoroquinolin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]-2-oxopropyl]pyridine-3-carbonitrile
• PubChem CID: 158089922
• Molecular Formula: C26H23F2N3O
• Molecular Weight: 431.49 g/mol
• Exact Mass: 431.18
• IUPAC Name: 6-[3-[(3aS,6aR)-2-fluoro-5-(6-fluoroquinolin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]-2-oxopropyl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(CC(=O)CC2(F)C[C@H]3CC(c4ccnc5ccc(F)cc45)C[C@H]3C2)nc1
• InChI: InChI=1S/C26H23F2N3O/c27-20-2-4-25-24(9-20)23(5-6-30-25)17-7-18-11-26(28,12-19(18)8-17)13-22(32)10-21-3-1-16(14-29)15-31-21/h1-6,9,15,17-19H,7-8,10-13H2/t17?,18-,19+,26?
• InChIKey: MYUSNTQSUQVTNM-BADLCLPESA-N
• XLogP: 5.45
• TPSA: 66.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.49
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(3aS,6aR)-2-fluoro-5-(6-fluoroquinolin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]-2-oxopropyl]pyridine-3-carbonitrile?

The IUPAC name of 6-[3-[(3aS,6aR)-2-fluoro-5-(6-fluoroquinolin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]-2-oxopropyl]pyridine-3-carbonitrile (CID 158089922) is 6-[3-[(3aS,6aR)-2-fluoro-5-(6-fluoroquinolin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]-2-oxopropyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[3-[(3aS,6aR)-2-fluoro-5-(6-fluoroquinolin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]-2-oxopropyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[3-[(3aS,6aR)-2-fluoro-5-(6-fluoroquinolin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]-2-oxopropyl]pyridine-3-carbonitrile is N#Cc1ccc(CC(=O)CC2(F)C[C@H]3CC(c4ccnc5ccc(F)cc45)C[C@H]3C2)nc1.

What is the InChIKey of 6-[3-[(3aS,6aR)-2-fluoro-5-(6-fluoroquinolin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]-2-oxopropyl]pyridine-3-carbonitrile?

The InChIKey is MYUSNTQSUQVTNM-BADLCLPESA-N. The full InChI is InChI=1S/C26H23F2N3O/c27-20-2-4-25-24(9-20)23(5-6-30-25)17-7-18-11-26(28,12-19(18)8-17)13-22(32)10-21-3-1-16(14-29)15-31-21/h1-6,9,15,17-19H,7-8,10-13H2/t17?,18-,19+,26?.

What are the key properties of 6-[3-[(3aS,6aR)-2-fluoro-5-(6-fluoroquinolin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]-2-oxopropyl]pyridine-3-carbonitrile?

6-[3-[(3aS,6aR)-2-fluoro-5-(6-fluoroquinolin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]-2-oxopropyl]pyridine-3-carbonitrile has a molecular weight of 431.49 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(3aS,6aR)-2-fluoro-5-(6-fluoroquinolin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]-2-oxopropyl]pyridine-3-carbonitrile is sourced from PubChem (CID 158089922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).