2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-(cyanomethyl)-6-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C36H33ClF4N6O2 — CID 169323487

About 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-(cyanomethyl)-6-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-(cyanomethyl)-6-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 169323487) has the molecular formula C36H33ClF4N6O2 and a molecular weight of 693.15 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-(cyanomethyl)-6-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-(cyanomethyl)-6-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 169323487
• Molecular Formula: C36H33ClF4N6O2
• Molecular Weight: 693.15 g/mol
• Exact Mass: 692.23
• IUPAC Name: 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-(cyanomethyl)-6-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(C2=C(CC#N)C(OC[C@@H]3C[C@@H](F)CN3C)=NC3C=C(c4cccc5ccc(F)c(Cl)c45)C(F)=CC23)C[C@@H]1CC#N
• InChI: InChI=1S/C36H33ClF4N6O2/c1-20(38)36(48)47-13-12-46(18-23(47)8-10-42)34-26(9-11-43)35(49-19-24-14-22(39)17-45(24)2)44-31-16-27(30(41)15-28(31)34)25-5-3-4-21-6-7-29(40)33(37)32(21)25/h3-7,15-16,22-24,28,31H,1,8-9,12-14,17-19H2,2H3/t22-,23+,24+,28?,31?/m1/s1
• InChIKey: KMYZNAKDCWEXHX-BAVGAWQMSA-N
• XLogP: 6.42
• TPSA: 95.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.15
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-chloro-7-fluoronaphthalen-1-yl)-3-(cyanomethyl)-6-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-(cyanomethyl)-6-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 169323487) is 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-(cyanomethyl)-6-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-(cyanomethyl)-6-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-(cyanomethyl)-6-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(C2=C(CC#N)C(OC[C@@H]3C[C@@H](F)CN3C)=NC3C=C(c4cccc5ccc(F)c(Cl)c45)C(F)=CC23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-(cyanomethyl)-6-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is KMYZNAKDCWEXHX-BAVGAWQMSA-N. The full InChI is InChI=1S/C36H33ClF4N6O2/c1-20(38)36(48)47-13-12-46(18-23(47)8-10-42)34-26(9-11-43)35(49-19-24-14-22(39)17-45(24)2)44-31-16-27(30(41)15-28(31)34)25-5-3-4-21-6-7-29(40)33(37)32(21)25/h3-7,15-16,22-24,28,31H,1,8-9,12-14,17-19H2,2H3/t22-,23+,24+,28?,31?/m1/s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-(cyanomethyl)-6-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-(cyanomethyl)-6-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 693.15 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-(cyanomethyl)-6-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 169323487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).