3-[6-chloro-3-[1-[2-(3-fluoro-2-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

C25H19ClFN5O4 — CID 169270785

About 3-[6-chloro-3-[1-[2-(3-fluoro-2-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

3-[6-chloro-3-[1-[2-(3-fluoro-2-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 169270785) has the molecular formula C25H19ClFN5O4 and a molecular weight of 507.91 g/mol. Its IUPAC name is 3-[6-chloro-3-[1-[2-(3-fluoro-2-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[6-chloro-3-[1-[2-(3-fluoro-2-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 169270785
• Molecular Formula: C25H19ClFN5O4
• Molecular Weight: 507.91 g/mol
• Exact Mass: 507.11
• IUPAC Name: 3-[6-chloro-3-[1-[2-(3-fluoro-2-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: Cc1cc(C(C)Nc2ccc(Cl)nc2-c2noc(=O)[nH]2)c2oc(-c3ncccc3F)c(C)c(=O)c2c1
• InChI: InChI=1S/C25H19ClFN5O4/c1-11-9-14(13(3)29-17-6-7-18(26)30-20(17)24-31-25(34)36-32-24)23-15(10-11)21(33)12(2)22(35-23)19-16(27)5-4-8-28-19/h4-10,13,29H,1-3H3,(H,31,32,34)
• InChIKey: ZJLSTCYOMVUINT-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 126.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.91
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-3-[1-[2-(3-fluoro-2-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[6-chloro-3-[1-[2-(3-fluoro-2-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (CID 169270785) is 3-[6-chloro-3-[1-[2-(3-fluoro-2-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[6-chloro-3-[1-[2-(3-fluoro-2-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[6-chloro-3-[1-[2-(3-fluoro-2-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc(C(C)Nc2ccc(Cl)nc2-c2noc(=O)[nH]2)c2oc(-c3ncccc3F)c(C)c(=O)c2c1.

What is the InChIKey of 3-[6-chloro-3-[1-[2-(3-fluoro-2-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is ZJLSTCYOMVUINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN5O4/c1-11-9-14(13(3)29-17-6-7-18(26)30-20(17)24-31-25(34)36-32-24)23-15(10-11)21(33)12(2)22(35-23)19-16(27)5-4-8-28-19/h4-10,13,29H,1-3H3,(H,31,32,34).

What are the key properties of 3-[6-chloro-3-[1-[2-(3-fluoro-2-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

3-[6-chloro-3-[1-[2-(3-fluoro-2-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 507.91 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-chloro-3-[1-[2-(3-fluoro-2-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 169270785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).