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

C23H34FN5O2 — CID 162702130

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

(2S)-2-cyclopropyl-3-[(1S,5R)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanamide (PubChem CID 162702130) has the molecular formula C23H34FN5O2 and a molecular weight of 431.56 g/mol. Its IUPAC name is (2S)-2-cyclopropyl-3-[(1S,5R)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-cyclopropyl-3-[(1S,5R)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanamide
• PubChem CID: 162702130
• Molecular Formula: C23H34FN5O2
• Molecular Weight: 431.56 g/mol
• Exact Mass: 431.27
• IUPAC Name: (2S)-2-cyclopropyl-3-[(1S,5R)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanamide
• SMILES: CO[C@@H]1CN(c2ncc(F)cn2)CC[C@@H]1C1C[C@H]2CC[C@@H](C1)N2C[C@@H](C(N)=O)C1CC1
• InChI: InChI=1S/C23H34FN5O2/c1-31-21-13-28(23-26-10-16(24)11-27-23)7-6-19(21)15-8-17-4-5-18(9-15)29(17)12-20(22(25)30)14-2-3-14/h10-11,14-15,17-21H,2-9,12-13H2,1H3,(H2,25,30)/t15?,17-,18+,19-,20-,21-/m1/s1
• InChIKey: OVNKAGRZWIPYFP-ZCNKBOEUSA-N
• XLogP: 2.21
• TPSA: 84.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.56
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-cyclopropyl-3-[(1S,5R)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanamide (CID 162702130) is (2S)-2-cyclopropyl-3-[(1S,5R)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanamide.

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

The canonical SMILES for (2S)-2-cyclopropyl-3-[(1S,5R)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanamide is CO[C@@H]1CN(c2ncc(F)cn2)CC[C@@H]1C1C[C@H]2CC[C@@H](C1)N2C[C@@H](C(N)=O)C1CC1.

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

The InChIKey is OVNKAGRZWIPYFP-ZCNKBOEUSA-N. The full InChI is InChI=1S/C23H34FN5O2/c1-31-21-13-28(23-26-10-16(24)11-27-23)7-6-19(21)15-8-17-4-5-18(9-15)29(17)12-20(22(25)30)14-2-3-14/h10-11,14-15,17-21H,2-9,12-13H2,1H3,(H2,25,30)/t15?,17-,18+,19-,20-,21-/m1/s1.

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

(2S)-2-cyclopropyl-3-[(1S,5R)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanamide has a molecular weight of 431.56 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-cyclopropyl-3-[(1S,5R)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanamide is sourced from PubChem (CID 162702130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).