1-[(3S,4S)-4-amino-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one;hydrochloride

C25H37ClF2N8O3 — CID 54755241

About 1-[(3S,4S)-4-amino-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one;hydrochloride

1-[(3S,4S)-4-amino-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one;hydrochloride (PubChem CID 54755241) has the molecular formula C25H37ClF2N8O3 and a molecular weight of 571.07 g/mol. Its IUPAC name is 1-[(3S,4S)-4-amino-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one;hydrochloride.

Molecular Properties

• Compound Name: 1-[(3S,4S)-4-amino-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one;hydrochloride
• PubChem CID: 54755241
• Molecular Formula: C25H37ClF2N8O3
• Molecular Weight: 571.07 g/mol
• Exact Mass: 570.26
• IUPAC Name: 1-[(3S,4S)-4-amino-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one;hydrochloride
• SMILES: CC(C)c1noc(N2CCC([C@H](C)Oc3cnc(N4C[C@H](N)[C@@H](N5CC(F)(F)CCC5=O)C4)nc3)CC2)n1.Cl
• InChI: InChI=1S/C25H36F2N8O3.ClH/c1-15(2)22-31-24(38-32-22)33-8-5-17(6-9-33)16(3)37-18-10-29-23(30-11-18)34-12-19(28)20(13-34)35-14-25(26,27)7-4-21(35)36;/h10-11,15-17,19-20H,4-9,12-14,28H2,1-3H3;1H/t16-,19-,20-;/m0./s1
• InChIKey: SCMBBYLMNWTCOA-BOKRKPFNSA-N
• XLogP: 2.86
• TPSA: 126.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.07
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-amino-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one;hydrochloride?

The IUPAC name of 1-[(3S,4S)-4-amino-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one;hydrochloride (CID 54755241) is 1-[(3S,4S)-4-amino-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one;hydrochloride.

What is the SMILES notation for 1-[(3S,4S)-4-amino-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one;hydrochloride?

The canonical SMILES for 1-[(3S,4S)-4-amino-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one;hydrochloride is CC(C)c1noc(N2CCC([C@H](C)Oc3cnc(N4C[C@H](N)[C@@H](N5CC(F)(F)CCC5=O)C4)nc3)CC2)n1.Cl.

What is the InChIKey of 1-[(3S,4S)-4-amino-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one;hydrochloride?

The InChIKey is SCMBBYLMNWTCOA-BOKRKPFNSA-N. The full InChI is InChI=1S/C25H36F2N8O3.ClH/c1-15(2)22-31-24(38-32-22)33-8-5-17(6-9-33)16(3)37-18-10-29-23(30-11-18)34-12-19(28)20(13-34)35-14-25(26,27)7-4-21(35)36;/h10-11,15-17,19-20H,4-9,12-14,28H2,1-3H3;1H/t16-,19-,20-;/m0./s1.

What are the key properties of 1-[(3S,4S)-4-amino-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one;hydrochloride?

1-[(3S,4S)-4-amino-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one;hydrochloride has a molecular weight of 571.07 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4S)-4-amino-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one;hydrochloride is sourced from PubChem (CID 54755241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).