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

C26H27F2N7O2 — CID 174256241

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

3-[4-[6-acetyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]pyrazol-1-yl]propanenitrile (PubChem CID 174256241) has the molecular formula C26H27F2N7O2 and a molecular weight of 507.55 g/mol. Its IUPAC name is 3-[4-[6-acetyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[4-[6-acetyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]pyrazol-1-yl]propanenitrile
• PubChem CID: 174256241
• Molecular Formula: C26H27F2N7O2
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.22
• IUPAC Name: 3-[4-[6-acetyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]pyrazol-1-yl]propanenitrile
• SMILES: CC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(-c3cnn(CCC#N)c3)nc2C1
• InChI: InChI=1S/C26H27F2N7O2/c1-17(36)34-12-7-22-23(16-34)31-25(18-14-30-35(15-18)9-2-8-29)26(32-22)33-10-5-20(6-11-33)37-24-4-3-19(27)13-21(24)28/h3-4,13-15,20H,2,5-7,9-12,16H2,1H3
• InChIKey: OTEVRAUYVKPWFS-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 100.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[4-[6-acetyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]pyrazol-1-yl]propanenitrile (CID 174256241) is 3-[4-[6-acetyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]pyrazol-1-yl]propanenitrile.

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

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

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

The InChIKey is OTEVRAUYVKPWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O2/c1-17(36)34-12-7-22-23(16-34)31-25(18-14-30-35(15-18)9-2-8-29)26(32-22)33-10-5-20(6-11-33)37-24-4-3-19(27)13-21(24)28/h3-4,13-15,20H,2,5-7,9-12,16H2,1H3.

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

3-[4-[6-acetyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 507.55 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-acetyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 174256241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).