1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone

C23H27F2N5O2 — CID 166635525

About 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone

1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone (PubChem CID 166635525) has the molecular formula C23H27F2N5O2 and a molecular weight of 443.50 g/mol. Its IUPAC name is 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
• PubChem CID: 166635525
• Molecular Formula: C23H27F2N5O2
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.21
• IUPAC Name: 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
• SMILES: CC(=O)N1C=Cc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC(C)C)nc2C1
• InChI: InChI=1S/C23H27F2N5O2/c1-14(2)26-22-23(28-19-8-11-30(15(3)31)13-20(19)27-22)29-9-6-17(7-10-29)32-21-5-4-16(24)12-18(21)25/h4-5,8,11-12,14,17H,6-7,9-10,13H2,1-3H3,(H,26,27)
• InChIKey: FWUPOBWZOCAFFY-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?

The IUPAC name of 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone (CID 166635525) is 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-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-(propan-2-ylamino)-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?

The canonical SMILES for 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone is CC(=O)N1C=Cc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC(C)C)nc2C1.

What is the InChIKey of 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?

The InChIKey is FWUPOBWZOCAFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N5O2/c1-14(2)26-22-23(28-19-8-11-30(15(3)31)13-20(19)27-22)29-9-6-17(7-10-29)32-21-5-4-16(24)12-18(21)25/h4-5,8,11-12,14,17H,6-7,9-10,13H2,1-3H3,(H,26,27).

What are the key properties of 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?

1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone has a molecular weight of 443.50 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone is sourced from PubChem (CID 166635525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).