1-[4-[4-[(4-chlorophenyl)-(3-fluoro-3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one

C25H23ClFN5OS — CID 159901748

About 1-[4-[4-[(4-chlorophenyl)-(3-fluoro-3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one

1-[4-[4-[(4-chlorophenyl)-(3-fluoro-3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one (PubChem CID 159901748) has the molecular formula C25H23ClFN5OS and a molecular weight of 496.01 g/mol. Its IUPAC name is 1-[4-[4-[(4-chlorophenyl)-(3-fluoro-3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[4-[(4-chlorophenyl)-(3-fluoro-3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one
• PubChem CID: 159901748
• Molecular Formula: C25H23ClFN5OS
• Molecular Weight: 496.01 g/mol
• Exact Mass: 495.13
• IUPAC Name: 1-[4-[4-[(4-chlorophenyl)-(3-fluoro-3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one
• SMILES: CC(=O)Cc1cc(-c2cc(C(c3ccc(Cl)cc3)N3CC(C)(F)C3)c(-c3ncn[nH]3)s2)ccn1
• InChI: InChI=1S/C25H23ClFN5OS/c1-15(33)9-19-10-17(7-8-28-19)21-11-20(23(34-21)24-29-14-30-31-24)22(32-12-25(2,27)13-32)16-3-5-18(26)6-4-16/h3-8,10-11,14,22H,9,12-13H2,1-2H3,(H,29,30,31)
• InChIKey: AYPCJLSTIZESFP-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.01
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(4-chlorophenyl)-(3-fluoro-3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one?

The IUPAC name of 1-[4-[4-[(4-chlorophenyl)-(3-fluoro-3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one (CID 159901748) is 1-[4-[4-[(4-chlorophenyl)-(3-fluoro-3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one.

What is the SMILES notation for 1-[4-[4-[(4-chlorophenyl)-(3-fluoro-3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one?

The canonical SMILES for 1-[4-[4-[(4-chlorophenyl)-(3-fluoro-3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one is CC(=O)Cc1cc(-c2cc(C(c3ccc(Cl)cc3)N3CC(C)(F)C3)c(-c3ncn[nH]3)s2)ccn1.

What is the InChIKey of 1-[4-[4-[(4-chlorophenyl)-(3-fluoro-3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one?

The InChIKey is AYPCJLSTIZESFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5OS/c1-15(33)9-19-10-17(7-8-28-19)21-11-20(23(34-21)24-29-14-30-31-24)22(32-12-25(2,27)13-32)16-3-5-18(26)6-4-16/h3-8,10-11,14,22H,9,12-13H2,1-2H3,(H,29,30,31).

What are the key properties of 1-[4-[4-[(4-chlorophenyl)-(3-fluoro-3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one?

1-[4-[4-[(4-chlorophenyl)-(3-fluoro-3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one has a molecular weight of 496.01 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(4-chlorophenyl)-(3-fluoro-3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one is sourced from PubChem (CID 159901748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).