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

C27H29F2N5O3 — CID 170793746

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

1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-[6-(methoxymethyl)-2-pyridinyl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone (PubChem CID 170793746) has the molecular formula C27H29F2N5O3 and a molecular weight of 509.56 g/mol. Its IUPAC name is 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-[6-(methoxymethyl)-2-pyridinyl]-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-[6-(methoxymethyl)-2-pyridinyl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
• PubChem CID: 170793746
• Molecular Formula: C27H29F2N5O3
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.22
• IUPAC Name: 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-[6-(methoxymethyl)-2-pyridinyl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
• SMILES: COCc1cccc(-c2nc3c(nc2N2CCC(Oc4ccc(F)cc4F)CC2)CCN(C(C)=O)C3)n1
• InChI: InChI=1S/C27H29F2N5O3/c1-17(35)34-13-10-22-24(15-34)31-26(23-5-3-4-19(30-23)16-36-2)27(32-22)33-11-8-20(9-12-33)37-25-7-6-18(28)14-21(25)29/h3-7,14,20H,8-13,15-16H2,1-2H3
• InChIKey: FPVOYEGWDNGOAI-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 80.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-[6-(methoxymethyl)-2-pyridinyl]-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-[6-(methoxymethyl)-2-pyridinyl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone (CID 170793746) is 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-[6-(methoxymethyl)-2-pyridinyl]-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-[6-(methoxymethyl)-2-pyridinyl]-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-[6-(methoxymethyl)-2-pyridinyl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone is COCc1cccc(-c2nc3c(nc2N2CCC(Oc4ccc(F)cc4F)CC2)CCN(C(C)=O)C3)n1.

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

The InChIKey is FPVOYEGWDNGOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O3/c1-17(35)34-13-10-22-24(15-34)31-26(23-5-3-4-19(30-23)16-36-2)27(32-22)33-11-8-20(9-12-33)37-25-7-6-18(28)14-21(25)29/h3-7,14,20H,8-13,15-16H2,1-2H3.

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

1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-[6-(methoxymethyl)-2-pyridinyl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone has a molecular weight of 509.56 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-[6-(methoxymethyl)-2-pyridinyl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone is sourced from PubChem (CID 170793746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).