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

C23H34FN5O — CID 162702120

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

(2S)-2-cyclopropyl-3-[(1S,5R)-3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanamide (PubChem CID 162702120) has the molecular formula C23H34FN5O and a molecular weight of 415.56 g/mol. Its IUPAC name is (2S)-2-cyclopropyl-3-[(1S,5R)-3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-cyclopropyl-3-[(1S,5R)-3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanamide
• PubChem CID: 162702120
• Molecular Formula: C23H34FN5O
• Molecular Weight: 415.56 g/mol
• Exact Mass: 415.27
• IUPAC Name: (2S)-2-cyclopropyl-3-[(1S,5R)-3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanamide
• SMILES: C[C@H]1C[C@@H](C2C[C@H]3CC[C@@H](C2)N3C[C@@H](C(N)=O)C2CC2)CCN1c1ncc(F)cn1
• InChI: InChI=1S/C23H34FN5O/c1-14-8-16(6-7-28(14)23-26-11-18(24)12-27-23)17-9-19-4-5-20(10-17)29(19)13-21(22(25)30)15-2-3-15/h11-12,14-17,19-21H,2-10,13H2,1H3,(H2,25,30)/t14-,16-,17?,19-,20+,21+/m0/s1
• InChIKey: YSISXBVEUUFJKO-LRPBHQBDSA-N
• XLogP: 2.98
• TPSA: 75.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.56
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-2-cyclopropyl-3-[(1S,5R)-3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanamide (CID 162702120) is (2S)-2-cyclopropyl-3-[(1S,5R)-3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanamide.

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

The canonical SMILES for (2S)-2-cyclopropyl-3-[(1S,5R)-3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanamide is C[C@H]1C[C@@H](C2C[C@H]3CC[C@@H](C2)N3C[C@@H](C(N)=O)C2CC2)CCN1c1ncc(F)cn1.

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

The InChIKey is YSISXBVEUUFJKO-LRPBHQBDSA-N. The full InChI is InChI=1S/C23H34FN5O/c1-14-8-16(6-7-28(14)23-26-11-18(24)12-27-23)17-9-19-4-5-20(10-17)29(19)13-21(22(25)30)15-2-3-15/h11-12,14-17,19-21H,2-10,13H2,1H3,(H2,25,30)/t14-,16-,17?,19-,20+,21+/m0/s1.

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

(2S)-2-cyclopropyl-3-[(1S,5R)-3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanamide has a molecular weight of 415.56 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-cyclopropyl-3-[(1S,5R)-3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanamide is sourced from PubChem (CID 162702120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).