2-[3-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,7-naphthyridin-6-yl]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone

C₂₈H₃₁FN₈O — CID 152786566

About 2-[3-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,7-naphthyridin-6-yl]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone

2-[3-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,7-naphthyridin-6-yl]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone (PubChem CID 152786566) has the molecular formula C₂₈H₃₁FN₈O and a molecular weight of 514.61 g/mol. Its IUPAC name is 2-[3-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,7-naphthyridin-6-yl]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,7-naphthyridin-6-yl]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone
• PubChem CID: 152786566
• Molecular Formula: C₂₈H₃₁FN₈O
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.26
• IUPAC Name: 2-[3-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,7-naphthyridin-6-yl]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone
• SMILES: CN1CCN(c2ccc(C(=O)Cc3cc4cc(-c5cnn6c5CN(CCF)CC6)cnc4cn3)cn2)CC1
• InChI: InChI=1S/C28H31FN8O/c1-34-6-9-36(10-7-34)28-3-2-20(15-32-28)27(38)14-23-13-21-12-22(16-31-25(21)18-30-23)24-17-33-37-11-8-35(5-4-29)19-26(24)37/h2-3,12-13,15-18H,4-11,14,19H2,1H3
• InChIKey: RYQVDPXABHANDJ-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 83.28 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,7-naphthyridin-6-yl]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone?

The IUPAC name of 2-[3-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,7-naphthyridin-6-yl]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone (CID 152786566) is 2-[3-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,7-naphthyridin-6-yl]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone.

What is the SMILES notation for 2-[3-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,7-naphthyridin-6-yl]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone?

The canonical SMILES for 2-[3-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,7-naphthyridin-6-yl]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone is CN1CCN(c2ccc(C(=O)Cc3cc4cc(-c5cnn6c5CN(CCF)CC6)cnc4cn3)cn2)CC1.

What is the InChIKey of 2-[3-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,7-naphthyridin-6-yl]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone?

The InChIKey is RYQVDPXABHANDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O/c1-34-6-9-36(10-7-34)28-3-2-20(15-32-28)27(38)14-23-13-21-12-22(16-31-25(21)18-30-23)24-17-33-37-11-8-35(5-4-29)19-26(24)37/h2-3,12-13,15-18H,4-11,14,19H2,1H3.

What are the key properties of 2-[3-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,7-naphthyridin-6-yl]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone?

2-[3-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,7-naphthyridin-6-yl]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone has a molecular weight of 514.61 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,7-naphthyridin-6-yl]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone is sourced from PubChem (CID 152786566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152786566 — identifiers, structure, computed properties (public domain)

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