2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-3-(cyanomethyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4a,8a-dihydro-1,6-naphthyridin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C37H36ClF2N7O2 — CID 169323407

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-3-(cyanomethyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4a,8a-dihydro-1,6-naphthyridin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-3-(cyanomethyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4a,8a-dihydro-1,6-naphthyridin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 169323407) has the molecular formula C37H36ClF2N7O2 and a molecular weight of 684.19 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-3-(cyanomethyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4a,8a-dihydro-1,6-naphthyridin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-3-(cyanomethyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4a,8a-dihydro-1,6-naphthyridin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 169323407
• Molecular Formula: C37H36ClF2N7O2
• Molecular Weight: 684.19 g/mol
• Exact Mass: 683.26
• IUPAC Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-3-(cyanomethyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4a,8a-dihydro-1,6-naphthyridin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(C2=C(CC#N)C(OCC34CCCN3CCC4)=NC3C(F)=C(c4cccc5cccc(Cl)c45)N=CC23)C[C@@H]1CC#N
• InChI: InChI=1S/C37H36ClF2N7O2/c1-23(39)36(48)47-19-18-45(21-25(47)10-14-41)34-27(11-15-42)35(49-22-37-12-4-16-46(37)17-5-13-37)44-33-28(34)20-43-32(31(33)40)26-8-2-6-24-7-3-9-29(38)30(24)26/h2-3,6-9,20,25,28,33H,1,4-5,10-13,16-19,21-22H2/t25-,28?,33?/m0/s1
• InChIKey: WVZCBIZBAJPROY-KPKZHOKUSA-N
• XLogP: 6.34
• TPSA: 108.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.19
LogP ≤ 5	6.34
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-[7-(8-chloronaphthalen-1-yl)-3-(cyanomethyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4a,8a-dihydro-1,6-naphthyridin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-3-(cyanomethyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4a,8a-dihydro-1,6-naphthyridin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 169323407) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-3-(cyanomethyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4a,8a-dihydro-1,6-naphthyridin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-3-(cyanomethyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4a,8a-dihydro-1,6-naphthyridin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-3-(cyanomethyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4a,8a-dihydro-1,6-naphthyridin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(C2=C(CC#N)C(OCC34CCCN3CCC4)=NC3C(F)=C(c4cccc5cccc(Cl)c45)N=CC23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-3-(cyanomethyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4a,8a-dihydro-1,6-naphthyridin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is WVZCBIZBAJPROY-KPKZHOKUSA-N. The full InChI is InChI=1S/C37H36ClF2N7O2/c1-23(39)36(48)47-19-18-45(21-25(47)10-14-41)34-27(11-15-42)35(49-22-37-12-4-16-46(37)17-5-13-37)44-33-28(34)20-43-32(31(33)40)26-8-2-6-24-7-3-9-29(38)30(24)26/h2-3,6-9,20,25,28,33H,1,4-5,10-13,16-19,21-22H2/t25-,28?,33?/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-3-(cyanomethyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4a,8a-dihydro-1,6-naphthyridin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-3-(cyanomethyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4a,8a-dihydro-1,6-naphthyridin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 684.19 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-3-(cyanomethyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4a,8a-dihydro-1,6-naphthyridin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 169323407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).