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

C24H31F2N5O2 — CID 118159206

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

1-[3-[[(2S)-butan-2-yl]amino]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone (PubChem CID 118159206) has the molecular formula C24H31F2N5O2 and a molecular weight of 459.54 g/mol. Its IUPAC name is 1-[3-[[(2S)-butan-2-yl]amino]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[[(2S)-butan-2-yl]amino]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
• PubChem CID: 118159206
• Molecular Formula: C24H31F2N5O2
• Molecular Weight: 459.54 g/mol
• Exact Mass: 459.24
• IUPAC Name: 1-[3-[[(2S)-butan-2-yl]amino]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
• SMILES: CC[C@H](C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(C(C)=O)C2
• InChI: InChI=1S/C24H31F2N5O2/c1-4-15(2)27-23-24(29-20-9-12-31(16(3)32)14-21(20)28-23)30-10-7-18(8-11-30)33-22-6-5-17(25)13-19(22)26/h5-6,13,15,18H,4,7-12,14H2,1-3H3,(H,27,28)/t15-/m0/s1
• InChIKey: IGMLEGVHEJODOR-HNNXBMFYSA-N
• XLogP: 3.92
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.54
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[3-[[(2S)-butan-2-yl]amino]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone (CID 118159206) is 1-[3-[[(2S)-butan-2-yl]amino]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone.

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

The canonical SMILES for 1-[3-[[(2S)-butan-2-yl]amino]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone is CC[C@H](C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(C(C)=O)C2.

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

The InChIKey is IGMLEGVHEJODOR-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H31F2N5O2/c1-4-15(2)27-23-24(29-20-9-12-31(16(3)32)14-21(20)28-23)30-10-7-18(8-11-30)33-22-6-5-17(25)13-19(22)26/h5-6,13,15,18H,4,7-12,14H2,1-3H3,(H,27,28)/t15-/m0/s1.

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

1-[3-[[(2S)-butan-2-yl]amino]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone has a molecular weight of 459.54 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[(2S)-butan-2-yl]amino]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone is sourced from PubChem (CID 118159206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).