2-[(2S)-4-[6-(1-benzothiophen-7-yl)-3-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C33H36F2N6O2S — CID 166818818

About 2-[(2S)-4-[6-(1-benzothiophen-7-yl)-3-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[6-(1-benzothiophen-7-yl)-3-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 166818818) has the molecular formula C33H36F2N6O2S and a molecular weight of 618.75 g/mol. Its IUPAC name is 2-[(2S)-4-[6-(1-benzothiophen-7-yl)-3-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[6-(1-benzothiophen-7-yl)-3-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 166818818
• Molecular Formula: C33H36F2N6O2S
• Molecular Weight: 618.75 g/mol
• Exact Mass: 618.26
• IUPAC Name: 2-[(2S)-4-[6-(1-benzothiophen-7-yl)-3-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3C[C@H](F)C4)cc3c2CCN(c2cccc4ccsc24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C33H36F2N6O2S/c1-22(34)32(42)41-14-13-39(20-26(41)6-10-36)31-27-7-12-38(28-5-2-4-23-8-15-44-30(23)28)18-24(27)16-29(37-31)43-21-33-9-3-11-40(33)19-25(35)17-33/h2,4-5,8,15-16,25-26H,1,3,6-7,9,11-14,17-21H2/t25-,26+,33?/m1/s1
• InChIKey: WLNCBUHQHCKQFH-OCARZQCDSA-N
• XLogP: 5.23
• TPSA: 75.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.75
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[6-(1-benzothiophen-7-yl)-3-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[6-(1-benzothiophen-7-yl)-3-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 166818818) is 2-[(2S)-4-[6-(1-benzothiophen-7-yl)-3-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[6-(1-benzothiophen-7-yl)-3-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[6-(1-benzothiophen-7-yl)-3-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3C[C@H](F)C4)cc3c2CCN(c2cccc4ccsc24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[6-(1-benzothiophen-7-yl)-3-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is WLNCBUHQHCKQFH-OCARZQCDSA-N. The full InChI is InChI=1S/C33H36F2N6O2S/c1-22(34)32(42)41-14-13-39(20-26(41)6-10-36)31-27-7-12-38(28-5-2-4-23-8-15-44-30(23)28)18-24(27)16-29(37-31)43-21-33-9-3-11-40(33)19-25(35)17-33/h2,4-5,8,15-16,25-26H,1,3,6-7,9,11-14,17-21H2/t25-,26+,33?/m1/s1.

What are the key properties of 2-[(2S)-4-[6-(1-benzothiophen-7-yl)-3-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[6-(1-benzothiophen-7-yl)-3-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 618.75 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[6-(1-benzothiophen-7-yl)-3-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 166818818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).