1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-[1-(oxetan-3-yl)pyrazol-4-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone

C26H28F2N6O3 — CID 174256248

About 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-[1-(oxetan-3-yl)pyrazol-4-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone

1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-[1-(oxetan-3-yl)pyrazol-4-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone (PubChem CID 174256248) has the molecular formula C26H28F2N6O3 and a molecular weight of 510.55 g/mol. Its IUPAC name is 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-[1-(oxetan-3-yl)pyrazol-4-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-[1-(oxetan-3-yl)pyrazol-4-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
• PubChem CID: 174256248
• Molecular Formula: C26H28F2N6O3
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.22
• IUPAC Name: 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-[1-(oxetan-3-yl)pyrazol-4-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
• SMILES: CC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(-c3cnn(C4COC4)c3)nc2C1
• InChI: InChI=1S/C26H28F2N6O3/c1-16(35)33-9-6-22-23(13-33)30-25(17-11-29-34(12-17)19-14-36-15-19)26(31-22)32-7-4-20(5-8-32)37-24-3-2-18(27)10-21(24)28/h2-3,10-12,19-20H,4-9,13-15H2,1H3
• InChIKey: HVBBKRPADUFBBH-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 85.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-[1-(oxetan-3-yl)pyrazol-4-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?

The IUPAC name of 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-[1-(oxetan-3-yl)pyrazol-4-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone (CID 174256248) is 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-[1-(oxetan-3-yl)pyrazol-4-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone.

What is the SMILES notation for 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-[1-(oxetan-3-yl)pyrazol-4-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?

The canonical SMILES for 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-[1-(oxetan-3-yl)pyrazol-4-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone is CC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(-c3cnn(C4COC4)c3)nc2C1.

What is the InChIKey of 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-[1-(oxetan-3-yl)pyrazol-4-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?

The InChIKey is HVBBKRPADUFBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O3/c1-16(35)33-9-6-22-23(13-33)30-25(17-11-29-34(12-17)19-14-36-15-19)26(31-22)32-7-4-20(5-8-32)37-24-3-2-18(27)10-21(24)28/h2-3,10-12,19-20H,4-9,13-15H2,1H3.

What are the key properties of 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-[1-(oxetan-3-yl)pyrazol-4-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?

1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-[1-(oxetan-3-yl)pyrazol-4-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone has a molecular weight of 510.55 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-[1-(oxetan-3-yl)pyrazol-4-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone is sourced from PubChem (CID 174256248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).