5-[4-[4-[3-(dimethylamino)prop-1-ynyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfinyl-N-(oxan-2-yloxy)pentanamide

C28H40FN3O4S — CID 166697990

About 5-[4-[4-[3-(dimethylamino)prop-1-ynyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfinyl-N-(oxan-2-yloxy)pentanamide

5-[4-[4-[3-(dimethylamino)prop-1-ynyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfinyl-N-(oxan-2-yloxy)pentanamide (PubChem CID 166697990) has the molecular formula C28H40FN3O4S and a molecular weight of 533.71 g/mol. Its IUPAC name is 5-[4-[4-[3-(dimethylamino)prop-1-ynyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfinyl-N-(oxan-2-yloxy)pentanamide.

Molecular Properties

• Compound Name: 5-[4-[4-[3-(dimethylamino)prop-1-ynyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfinyl-N-(oxan-2-yloxy)pentanamide
• PubChem CID: 166697990
• Molecular Formula: C28H40FN3O4S
• Molecular Weight: 533.71 g/mol
• Exact Mass: 533.27
• IUPAC Name: 5-[4-[4-[3-(dimethylamino)prop-1-ynyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfinyl-N-(oxan-2-yloxy)pentanamide
• SMILES: CN(C)CC#Cc1ccc(C2=CCN(CCCC(C)(C(=O)NOC3CCCCO3)S(C)=O)CC2)cc1F
• InChI: InChI=1S/C28H40FN3O4S/c1-28(37(4)34,27(33)30-36-26-10-5-6-20-35-26)15-8-17-32-18-13-22(14-19-32)24-12-11-23(25(29)21-24)9-7-16-31(2)3/h11-13,21,26H,5-6,8,10,14-20H2,1-4H3,(H,30,33)
• InChIKey: HCJUSEMLJKRAHN-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.71
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[3-(dimethylamino)prop-1-ynyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfinyl-N-(oxan-2-yloxy)pentanamide?

The IUPAC name of 5-[4-[4-[3-(dimethylamino)prop-1-ynyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfinyl-N-(oxan-2-yloxy)pentanamide (CID 166697990) is 5-[4-[4-[3-(dimethylamino)prop-1-ynyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfinyl-N-(oxan-2-yloxy)pentanamide.

What is the SMILES notation for 5-[4-[4-[3-(dimethylamino)prop-1-ynyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfinyl-N-(oxan-2-yloxy)pentanamide?

The canonical SMILES for 5-[4-[4-[3-(dimethylamino)prop-1-ynyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfinyl-N-(oxan-2-yloxy)pentanamide is CN(C)CC#Cc1ccc(C2=CCN(CCCC(C)(C(=O)NOC3CCCCO3)S(C)=O)CC2)cc1F.

What is the InChIKey of 5-[4-[4-[3-(dimethylamino)prop-1-ynyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfinyl-N-(oxan-2-yloxy)pentanamide?

The InChIKey is HCJUSEMLJKRAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40FN3O4S/c1-28(37(4)34,27(33)30-36-26-10-5-6-20-35-26)15-8-17-32-18-13-22(14-19-32)24-12-11-23(25(29)21-24)9-7-16-31(2)3/h11-13,21,26H,5-6,8,10,14-20H2,1-4H3,(H,30,33).

What are the key properties of 5-[4-[4-[3-(dimethylamino)prop-1-ynyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfinyl-N-(oxan-2-yloxy)pentanamide?

5-[4-[4-[3-(dimethylamino)prop-1-ynyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfinyl-N-(oxan-2-yloxy)pentanamide has a molecular weight of 533.71 g/mol, XLogP of 3.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[3-(dimethylamino)prop-1-ynyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfinyl-N-(oxan-2-yloxy)pentanamide is sourced from PubChem (CID 166697990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).