8-[4-[3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-oxopropyl]-3-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one

C₂₉H₂₅F₂N₅O₃ — CID 146955378

About 8-[4-[3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-oxopropyl]-3-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one

8-[4-[3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-oxopropyl]-3-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one (PubChem CID 146955378) has the molecular formula C₂₉H₂₅F₂N₅O₃ and a molecular weight of 529.55 g/mol. Its IUPAC name is 8-[4-[3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-oxopropyl]-3-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one.

Molecular Properties

• Compound Name: 8-[4-[3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-oxopropyl]-3-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one
• PubChem CID: 146955378
• Molecular Formula: C₂₉H₂₅F₂N₅O₃
• Molecular Weight: 529.55 g/mol
• Exact Mass: 529.19
• IUPAC Name: 8-[4-[3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-oxopropyl]-3-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one
• SMILES: CC(C)(C)c1cc(CC(=O)Cc2ccc(Oc3ccnc4[nH]c(=O)cnc34)cc2F)n(-c2cccc(F)c2)n1
• InChI: InChI=1S/C29H25F2N5O3/c1-29(2,3)25-14-20(36(35-25)19-6-4-5-18(30)12-19)13-21(37)11-17-7-8-22(15-23(17)31)39-24-9-10-32-28-27(24)33-16-26(38)34-28/h4-10,12,14-16H,11,13H2,1-3H3,(H,32,34,38)
• InChIKey: AJNJOIYPXHVDKX-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.55
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[4-[3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-oxopropyl]-3-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one?

The IUPAC name of 8-[4-[3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-oxopropyl]-3-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one (CID 146955378) is 8-[4-[3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-oxopropyl]-3-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one.

What is the SMILES notation for 8-[4-[3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-oxopropyl]-3-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one?

The canonical SMILES for 8-[4-[3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-oxopropyl]-3-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one is CC(C)(C)c1cc(CC(=O)Cc2ccc(Oc3ccnc4[nH]c(=O)cnc34)cc2F)n(-c2cccc(F)c2)n1.

What is the InChIKey of 8-[4-[3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-oxopropyl]-3-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one?

The InChIKey is AJNJOIYPXHVDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N5O3/c1-29(2,3)25-14-20(36(35-25)19-6-4-5-18(30)12-19)13-21(37)11-17-7-8-22(15-23(17)31)39-24-9-10-32-28-27(24)33-16-26(38)34-28/h4-10,12,14-16H,11,13H2,1-3H3,(H,32,34,38).

What are the key properties of 8-[4-[3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-oxopropyl]-3-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one?

8-[4-[3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-oxopropyl]-3-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one has a molecular weight of 529.55 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-oxopropyl]-3-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one is sourced from PubChem (CID 146955378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146955378 — identifiers, structure, computed properties (public domain)

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