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

C28H31FN8O — CID 159920114

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

2-[2-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,6-naphthyridin-7-yl]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone (PubChem CID 159920114) has the molecular formula C28H31FN8O and a molecular weight of 514.61 g/mol. Its IUPAC name is 2-[2-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,6-naphthyridin-7-yl]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[2-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,6-naphthyridin-7-yl]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone
• PubChem CID: 159920114
• Molecular Formula: C28H31FN8O
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.26
• IUPAC Name: 2-[2-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,6-naphthyridin-7-yl]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone
• SMILES: CN1CCN(c2ccc(C(=O)Cc3cc4nc(-c5cnn6c5CN(CCF)CC6)ccc4cn3)cn2)CC1
• InChI: InChI=1S/C28H31FN8O/c1-34-8-11-36(12-9-34)28-5-3-21(17-31-28)27(38)15-22-14-25-20(16-30-22)2-4-24(33-25)23-18-32-37-13-10-35(7-6-29)19-26(23)37/h2-5,14,16-18H,6-13,15,19H2,1H3
• InChIKey: NYHFCTWVGSVDQG-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-[2-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,6-naphthyridin-7-yl]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone?

The IUPAC name of 2-[2-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,6-naphthyridin-7-yl]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone (CID 159920114) is 2-[2-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,6-naphthyridin-7-yl]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone.

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

The canonical SMILES for 2-[2-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,6-naphthyridin-7-yl]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone is CN1CCN(c2ccc(C(=O)Cc3cc4nc(-c5cnn6c5CN(CCF)CC6)ccc4cn3)cn2)CC1.

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

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

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

2-[2-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,6-naphthyridin-7-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-[2-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,6-naphthyridin-7-yl]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone is sourced from PubChem (CID 159920114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).