4-amino-5-[1-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)ethylsulfanyl]-2,3-dihydro-1H-pyridin-6-one

C16H21FN4OS — CID 171489039

About 4-amino-5-[1-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)ethylsulfanyl]-2,3-dihydro-1H-pyridin-6-one

4-amino-5-[1-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)ethylsulfanyl]-2,3-dihydro-1H-pyridin-6-one (PubChem CID 171489039) has the molecular formula C16H21FN4OS and a molecular weight of 336.44 g/mol. Its IUPAC name is 4-amino-5-[1-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)ethylsulfanyl]-2,3-dihydro-1H-pyridin-6-one.

Molecular Properties

• Compound Name: 4-amino-5-[1-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)ethylsulfanyl]-2,3-dihydro-1H-pyridin-6-one
• PubChem CID: 171489039
• Molecular Formula: C16H21FN4OS
• Molecular Weight: 336.44 g/mol
• Exact Mass: 336.14
• IUPAC Name: 4-amino-5-[1-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)ethylsulfanyl]-2,3-dihydro-1H-pyridin-6-one
• SMILES: CC(SC1=C(N)CCNC1=O)c1ccc(N2CCCC2)nc1F
• InChI: InChI=1S/C16H21FN4OS/c1-10(23-14-12(18)6-7-19-16(14)22)11-4-5-13(20-15(11)17)21-8-2-3-9-21/h4-5,10H,2-3,6-9,18H2,1H3,(H,19,22)
• InChIKey: DPHCSWLDQYZMRO-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 71.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.44
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[1-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)ethylsulfanyl]-2,3-dihydro-1H-pyridin-6-one?

The IUPAC name of 4-amino-5-[1-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)ethylsulfanyl]-2,3-dihydro-1H-pyridin-6-one (CID 171489039) is 4-amino-5-[1-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)ethylsulfanyl]-2,3-dihydro-1H-pyridin-6-one.

What is the SMILES notation for 4-amino-5-[1-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)ethylsulfanyl]-2,3-dihydro-1H-pyridin-6-one?

The canonical SMILES for 4-amino-5-[1-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)ethylsulfanyl]-2,3-dihydro-1H-pyridin-6-one is CC(SC1=C(N)CCNC1=O)c1ccc(N2CCCC2)nc1F.

What is the InChIKey of 4-amino-5-[1-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)ethylsulfanyl]-2,3-dihydro-1H-pyridin-6-one?

The InChIKey is DPHCSWLDQYZMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4OS/c1-10(23-14-12(18)6-7-19-16(14)22)11-4-5-13(20-15(11)17)21-8-2-3-9-21/h4-5,10H,2-3,6-9,18H2,1H3,(H,19,22).

What are the key properties of 4-amino-5-[1-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)ethylsulfanyl]-2,3-dihydro-1H-pyridin-6-one?

4-amino-5-[1-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)ethylsulfanyl]-2,3-dihydro-1H-pyridin-6-one has a molecular weight of 336.44 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[1-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)ethylsulfanyl]-2,3-dihydro-1H-pyridin-6-one is sourced from PubChem (CID 171489039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).