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

C₂₉H₂₆FN₅O₃ — CID 147343338

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

8-[4-[3-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-oxopropyl]-3-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one (PubChem CID 147343338) has the molecular formula C₂₉H₂₆FN₅O₃ and a molecular weight of 511.56 g/mol. Its IUPAC name is 8-[4-[3-(3-tert-butyl-1-phenylpyrazol-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-phenylpyrazol-5-yl)-2-oxopropyl]-3-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one
• PubChem CID: 147343338
• Molecular Formula: C₂₉H₂₆FN₅O₃
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.20
• IUPAC Name: 8-[4-[3-(3-tert-butyl-1-phenylpyrazol-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(-c2ccccc2)n1
• InChI: InChI=1S/C29H26FN5O3/c1-29(2,3)25-15-20(35(34-25)19-7-5-4-6-8-19)14-21(36)13-18-9-10-22(16-23(18)30)38-24-11-12-31-28-27(24)32-17-26(37)33-28/h4-12,15-17H,13-14H2,1-3H3,(H,31,33,37)
• InChIKey: DDYBAYFPPCLPIJ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	5.09
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-phenylpyrazol-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-phenylpyrazol-5-yl)-2-oxopropyl]-3-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one (CID 147343338) is 8-[4-[3-(3-tert-butyl-1-phenylpyrazol-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-phenylpyrazol-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-phenylpyrazol-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(-c2ccccc2)n1.

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

The InChIKey is DDYBAYFPPCLPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O3/c1-29(2,3)25-15-20(35(34-25)19-7-5-4-6-8-19)14-21(36)13-18-9-10-22(16-23(18)30)38-24-11-12-31-28-27(24)32-17-26(37)33-28/h4-12,15-17H,13-14H2,1-3H3,(H,31,33,37).

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

8-[4-[3-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-oxopropyl]-3-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one has a molecular weight of 511.56 g/mol, XLogP of 5.09, 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-phenylpyrazol-5-yl)-2-oxopropyl]-3-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one is sourced from PubChem (CID 147343338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 147343338 — identifiers, structure, computed properties (public domain)

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