1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone

C30H36FN5O3 — CID 66563046

About 1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone

1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone (PubChem CID 66563046) has the molecular formula C30H36FN5O3 and a molecular weight of 533.65 g/mol. Its IUPAC name is 1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
• PubChem CID: 66563046
• Molecular Formula: C30H36FN5O3
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.28
• IUPAC Name: 1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
• SMILES: CC(C)c1noc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4Cc5cccnc5C4)c(F)c3)CC2)n1
• InChI: InChI=1S/C30H36FN5O3/c1-19(2)29-33-30(39-34-29)35-11-7-20(8-12-35)25-14-21(25)9-13-38-24-6-5-22(26(31)16-24)15-28(37)36-17-23-4-3-10-32-27(23)18-36/h3-6,10,16,19-21,25H,7-9,11-15,17-18H2,1-2H3/t21-,25-/m1/s1
• InChIKey: IHFPDDPJFZXADL-PXDATVDWSA-N
• XLogP: 5.13
• TPSA: 84.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone?

The IUPAC name of 1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone (CID 66563046) is 1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone.

What is the SMILES notation for 1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone?

The canonical SMILES for 1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone is CC(C)c1noc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4Cc5cccnc5C4)c(F)c3)CC2)n1.

What is the InChIKey of 1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone?

The InChIKey is IHFPDDPJFZXADL-PXDATVDWSA-N. The full InChI is InChI=1S/C30H36FN5O3/c1-19(2)29-33-30(39-34-29)35-11-7-20(8-12-35)25-14-21(25)9-13-38-24-6-5-22(26(31)16-24)15-28(37)36-17-23-4-3-10-32-27(23)18-36/h3-6,10,16,19-21,25H,7-9,11-15,17-18H2,1-2H3/t21-,25-/m1/s1.

What are the key properties of 1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone?

1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone has a molecular weight of 533.65 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone is sourced from PubChem (CID 66563046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).