4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile

C35H38FN7O2 — CID 162235741

About 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile

4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile (PubChem CID 162235741) has the molecular formula C35H38FN7O2 and a molecular weight of 607.73 g/mol. Its IUPAC name is 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile
• PubChem CID: 162235741
• Molecular Formula: C35H38FN7O2
• Molecular Weight: 607.73 g/mol
• Exact Mass: 607.31
• IUPAC Name: 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2c(C#N)c(OCCN3CC(C)(F)C3)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C35H38FN7O2/c1-4-31(44)43-16-15-42(20-26(43)11-13-37)33-27-12-14-41(30-10-6-9-25-8-5-7-24(2)32(25)30)21-29(27)39-34(28(33)19-38)45-18-17-40-22-35(3,36)23-40/h4-10,26H,1,11-12,14-18,20-23H2,2-3H3/t26-/m0/s1
• InChIKey: ZQUZZNNJQHNRQM-SANMLTNESA-N
• XLogP: 4.52
• TPSA: 99.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.73
LogP ≤ 5	4.52
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 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile?

The IUPAC name of 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile (CID 162235741) is 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile.

What is the SMILES notation for 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile?

The canonical SMILES for 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)c(OCCN3CC(C)(F)C3)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile?

The InChIKey is ZQUZZNNJQHNRQM-SANMLTNESA-N. The full InChI is InChI=1S/C35H38FN7O2/c1-4-31(44)43-16-15-42(20-26(43)11-13-37)33-27-12-14-41(30-10-6-9-25-8-5-7-24(2)32(25)30)21-29(27)39-34(28(33)19-38)45-18-17-40-22-35(3,36)23-40/h4-10,26H,1,11-12,14-18,20-23H2,2-3H3/t26-/m0/s1.

What are the key properties of 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile?

4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile has a molecular weight of 607.73 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile is sourced from PubChem (CID 162235741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).