N-[3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carboxamide

C32H41FN6O4 — CID 126640223

About N-[3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carboxamide

N-[3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carboxamide (PubChem CID 126640223) has the molecular formula C32H41FN6O4 and a molecular weight of 592.72 g/mol. Its IUPAC name is N-[3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carboxamide
• PubChem CID: 126640223
• Molecular Formula: C32H41FN6O4
• Molecular Weight: 592.72 g/mol
• Exact Mass: 592.32
• IUPAC Name: N-[3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carboxamide
• SMILES: CC(C)c1noc(N2CCC(COc3ccc(C4=CCC(C(=O)NCCC(=O)N5CCC[C@H]5C#N)CC4)cc3F)CC2)n1
• InChI: InChI=1S/C32H41FN6O4/c1-21(2)30-36-32(43-37-30)38-16-12-22(13-17-38)20-42-28-10-9-25(18-27(28)33)23-5-7-24(8-6-23)31(41)35-14-11-29(40)39-15-3-4-26(39)19-34/h5,9-10,18,21-22,24,26H,3-4,6-8,11-17,20H2,1-2H3,(H,35,41)/t24?,26-/m0/s1
• InChIKey: QGKNWISKCXCPJR-JKGBFCRXSA-N
• XLogP: 4.83
• TPSA: 124.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.72
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carboxamide?

The IUPAC name of N-[3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carboxamide (CID 126640223) is N-[3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carboxamide.

What is the SMILES notation for N-[3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carboxamide?

The canonical SMILES for N-[3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carboxamide is CC(C)c1noc(N2CCC(COc3ccc(C4=CCC(C(=O)NCCC(=O)N5CCC[C@H]5C#N)CC4)cc3F)CC2)n1.

What is the InChIKey of N-[3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carboxamide?

The InChIKey is QGKNWISKCXCPJR-JKGBFCRXSA-N. The full InChI is InChI=1S/C32H41FN6O4/c1-21(2)30-36-32(43-37-30)38-16-12-22(13-17-38)20-42-28-10-9-25(18-27(28)33)23-5-7-24(8-6-23)31(41)35-14-11-29(40)39-15-3-4-26(39)19-34/h5,9-10,18,21-22,24,26H,3-4,6-8,11-17,20H2,1-2H3,(H,35,41)/t24?,26-/m0/s1.

What are the key properties of N-[3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carboxamide?

N-[3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 592.72 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 126640223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).