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

C25H20FN5O4 — CID 170671117

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

3-[3-[[(1S)-1-[2-(2-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 170671117) has the molecular formula C25H20FN5O4 and a molecular weight of 473.46 g/mol. Its IUPAC name is 3-[3-[[(1S)-1-[2-(2-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[3-[[(1S)-1-[2-(2-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 170671117
• Molecular Formula: C25H20FN5O4
• Molecular Weight: 473.46 g/mol
• Exact Mass: 473.15
• IUPAC Name: 3-[3-[[(1S)-1-[2-(2-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: Cc1cc([C@H](C)Nc2cccnc2-c2noc(=O)[nH]2)c2oc(-c3cccnc3F)c(C)c(=O)c2c1
• InChI: InChI=1S/C25H20FN5O4/c1-12-10-16(14(3)29-18-7-5-8-27-19(18)24-30-25(33)35-31-24)22-17(11-12)20(32)13(2)21(34-22)15-6-4-9-28-23(15)26/h4-11,14,29H,1-3H3,(H,30,31,33)/t14-/m0/s1
• InChIKey: ACIMGJWMXADPNC-AWEZNQCLSA-N
• XLogP: 4.52
• TPSA: 126.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.46
LogP ≤ 5	4.52
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-[3-[[(1S)-1-[2-(2-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[3-[[(1S)-1-[2-(2-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (CID 170671117) is 3-[3-[[(1S)-1-[2-(2-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

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

The canonical SMILES for 3-[3-[[(1S)-1-[2-(2-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc([C@H](C)Nc2cccnc2-c2noc(=O)[nH]2)c2oc(-c3cccnc3F)c(C)c(=O)c2c1.

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

The InChIKey is ACIMGJWMXADPNC-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H20FN5O4/c1-12-10-16(14(3)29-18-7-5-8-27-19(18)24-30-25(33)35-31-24)22-17(11-12)20(32)13(2)21(34-22)15-6-4-9-28-23(15)26/h4-11,14,29H,1-3H3,(H,30,31,33)/t14-/m0/s1.

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

3-[3-[[(1S)-1-[2-(2-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 473.46 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[(1S)-1-[2-(2-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 170671117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).