2-cyclopropyl-2-[3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide

C22H32FN5O2 — CID 162443728

About 2-cyclopropyl-2-[3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide

2-cyclopropyl-2-[3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide (PubChem CID 162443728) has the molecular formula C22H32FN5O2 and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-cyclopropyl-2-[3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide.

Molecular Properties

• Compound Name: 2-cyclopropyl-2-[3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide
• PubChem CID: 162443728
• Molecular Formula: C22H32FN5O2
• Molecular Weight: 417.53 g/mol
• Exact Mass: 417.25
• IUPAC Name: 2-cyclopropyl-2-[3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide
• SMILES: CO[C@@H]1CN(c2ncc(F)cn2)CC[C@@H]1C1CC2CCC(C1)N2C(C(N)=O)C1CC1
• InChI: InChI=1S/C22H32FN5O2/c1-30-19-12-27(22-25-10-15(23)11-26-22)7-6-18(19)14-8-16-4-5-17(9-14)28(16)20(21(24)29)13-2-3-13/h10-11,13-14,16-20H,2-9,12H2,1H3,(H2,24,29)/t14?,16?,17?,18-,19-,20?/m1/s1
• InChIKey: AXOUSJFGEOVDQT-XIMFOZITSA-N
• XLogP: 1.96
• TPSA: 84.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.53
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide?

The IUPAC name of 2-cyclopropyl-2-[3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide (CID 162443728) is 2-cyclopropyl-2-[3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide.

What is the SMILES notation for 2-cyclopropyl-2-[3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide?

The canonical SMILES for 2-cyclopropyl-2-[3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide is CO[C@@H]1CN(c2ncc(F)cn2)CC[C@@H]1C1CC2CCC(C1)N2C(C(N)=O)C1CC1.

What is the InChIKey of 2-cyclopropyl-2-[3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide?

The InChIKey is AXOUSJFGEOVDQT-XIMFOZITSA-N. The full InChI is InChI=1S/C22H32FN5O2/c1-30-19-12-27(22-25-10-15(23)11-26-22)7-6-18(19)14-8-16-4-5-17(9-14)28(16)20(21(24)29)13-2-3-13/h10-11,13-14,16-20H,2-9,12H2,1H3,(H2,24,29)/t14?,16?,17?,18-,19-,20?/m1/s1.

What are the key properties of 2-cyclopropyl-2-[3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide?

2-cyclopropyl-2-[3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide has a molecular weight of 417.53 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-2-[3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide is sourced from PubChem (CID 162443728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).