2-[4-[2-[(1S,2S)-2-amino-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-fluoroazetidin-1-yl)ethanone

C26H35F2N5O3 — CID 129310077

About 2-[4-[2-[(1S,2S)-2-amino-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-fluoroazetidin-1-yl)ethanone

2-[4-[2-[(1S,2S)-2-amino-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-fluoroazetidin-1-yl)ethanone (PubChem CID 129310077) has the molecular formula C26H35F2N5O3 and a molecular weight of 503.59 g/mol. Its IUPAC name is 2-[4-[2-[(1S,2S)-2-amino-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-fluoroazetidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[2-[(1S,2S)-2-amino-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-fluoroazetidin-1-yl)ethanone
• PubChem CID: 129310077
• Molecular Formula: C26H35F2N5O3
• Molecular Weight: 503.59 g/mol
• Exact Mass: 503.27
• IUPAC Name: 2-[4-[2-[(1S,2S)-2-amino-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-fluoroazetidin-1-yl)ethanone
• SMILES: CC(C)c1noc(N2CCC([C@@]3(N)C[C@H]3CCOc3ccc(CC(=O)N4CC(F)C4)c(F)c3)CC2)n1
• InChI: InChI=1S/C26H35F2N5O3/c1-16(2)24-30-25(36-31-24)32-8-5-18(6-9-32)26(29)13-19(26)7-10-35-21-4-3-17(22(28)12-21)11-23(34)33-14-20(27)15-33/h3-4,12,16,18-20H,5-11,13-15,29H2,1-2H3/t19-,26+/m1/s1
• InChIKey: RHVZXTXQVJBPTE-BCHFMIIMSA-N
• XLogP: 3.46
• TPSA: 97.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.59
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(1S,2S)-2-amino-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-fluoroazetidin-1-yl)ethanone?

The IUPAC name of 2-[4-[2-[(1S,2S)-2-amino-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-fluoroazetidin-1-yl)ethanone (CID 129310077) is 2-[4-[2-[(1S,2S)-2-amino-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-fluoroazetidin-1-yl)ethanone.

What is the SMILES notation for 2-[4-[2-[(1S,2S)-2-amino-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-fluoroazetidin-1-yl)ethanone?

The canonical SMILES for 2-[4-[2-[(1S,2S)-2-amino-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-fluoroazetidin-1-yl)ethanone is CC(C)c1noc(N2CCC([C@@]3(N)C[C@H]3CCOc3ccc(CC(=O)N4CC(F)C4)c(F)c3)CC2)n1.

What is the InChIKey of 2-[4-[2-[(1S,2S)-2-amino-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-fluoroazetidin-1-yl)ethanone?

The InChIKey is RHVZXTXQVJBPTE-BCHFMIIMSA-N. The full InChI is InChI=1S/C26H35F2N5O3/c1-16(2)24-30-25(36-31-24)32-8-5-18(6-9-32)26(29)13-19(26)7-10-35-21-4-3-17(22(28)12-21)11-23(34)33-14-20(27)15-33/h3-4,12,16,18-20H,5-11,13-15,29H2,1-2H3/t19-,26+/m1/s1.

What are the key properties of 2-[4-[2-[(1S,2S)-2-amino-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-fluoroazetidin-1-yl)ethanone?

2-[4-[2-[(1S,2S)-2-amino-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-fluoroazetidin-1-yl)ethanone has a molecular weight of 503.59 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(1S,2S)-2-amino-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-fluoroazetidin-1-yl)ethanone is sourced from PubChem (CID 129310077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).