1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone

C29H37FN4O3 — CID 78116890

About 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone

1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone (PubChem CID 78116890) has the molecular formula C29H37FN4O3 and a molecular weight of 508.64 g/mol. Its IUPAC name is 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
• PubChem CID: 78116890
• Molecular Formula: C29H37FN4O3
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.28
• IUPAC Name: 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
• SMILES: COCc1cnc(N2CCC(C3CC3CCOc3ccc(CC(=O)N4CC5CC5C4)c(F)c3)CC2)nc1
• InChI: InChI=1S/C29H37FN4O3/c1-36-18-19-14-31-29(32-15-19)33-7-4-20(5-8-33)26-11-21(26)6-9-37-25-3-2-22(27(30)13-25)12-28(35)34-16-23-10-24(23)17-34/h2-3,13-15,20-21,23-24,26H,4-12,16-18H2,1H3
• InChIKey: CJXWODDUWJGBJI-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 67.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone?

The IUPAC name of 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone (CID 78116890) is 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone.

What is the SMILES notation for 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone?

The canonical SMILES for 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone is COCc1cnc(N2CCC(C3CC3CCOc3ccc(CC(=O)N4CC5CC5C4)c(F)c3)CC2)nc1.

What is the InChIKey of 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone?

The InChIKey is CJXWODDUWJGBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O3/c1-36-18-19-14-31-29(32-15-19)33-7-4-20(5-8-33)26-11-21(26)6-9-37-25-3-2-22(27(30)13-25)12-28(35)34-16-23-10-24(23)17-34/h2-3,13-15,20-21,23-24,26H,4-12,16-18H2,1H3.

What are the key properties of 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone?

1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone has a molecular weight of 508.64 g/mol, XLogP of 4.10, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone is sourced from PubChem (CID 78116890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).