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

C27H40F2N8O3 — CID 75252146

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

1-[4-amino-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one (PubChem CID 75252146) has the molecular formula C27H40F2N8O3 and a molecular weight of 562.67 g/mol. Its IUPAC name is 1-[4-amino-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one.

Molecular Properties

• Compound Name: 1-[4-amino-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one
• PubChem CID: 75252146
• Molecular Formula: C27H40F2N8O3
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.32
• IUPAC Name: 1-[4-amino-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one
• SMILES: CC(C)c1noc(N2CCC(C(C)CCOc3cnc(N4CC(N)C(N5CC(F)(F)CCC5=O)C4)nc3)CC2)n1
• InChI: InChI=1S/C27H40F2N8O3/c1-17(2)24-33-26(40-34-24)35-9-5-19(6-10-35)18(3)7-11-39-20-12-31-25(32-13-20)36-14-21(30)22(15-36)37-16-27(28,29)8-4-23(37)38/h12-13,17-19,21-22H,4-11,14-16,30H2,1-3H3
• InChIKey: XILDQRUVLCIEJH-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 126.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[4-amino-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one (CID 75252146) is 1-[4-amino-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one.

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

The canonical SMILES for 1-[4-amino-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one is CC(C)c1noc(N2CCC(C(C)CCOc3cnc(N4CC(N)C(N5CC(F)(F)CCC5=O)C4)nc3)CC2)n1.

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

The InChIKey is XILDQRUVLCIEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F2N8O3/c1-17(2)24-33-26(40-34-24)35-9-5-19(6-10-35)18(3)7-11-39-20-12-31-25(32-13-20)36-14-21(30)22(15-36)37-16-27(28,29)8-4-23(37)38/h12-13,17-19,21-22H,4-11,14-16,30H2,1-3H3.

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

1-[4-amino-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one has a molecular weight of 562.67 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-amino-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-5,5-difluoropiperidin-2-one is sourced from PubChem (CID 75252146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).