2-[(2S)-4-[7-(7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-[3-[(2S)-1-methylpyrrolidin-2-yl]propoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile

C35H47F2N7O2 — CID 166819015

About 2-[(2S)-4-[7-(7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-[3-[(2S)-1-methylpyrrolidin-2-yl]propoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-[3-[(2S)-1-methylpyrrolidin-2-yl]propoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile (PubChem CID 166819015) has the molecular formula C35H47F2N7O2 and a molecular weight of 635.80 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-[3-[(2S)-1-methylpyrrolidin-2-yl]propoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-[3-[(2S)-1-methylpyrrolidin-2-yl]propoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 166819015
• Molecular Formula: C35H47F2N7O2
• Molecular Weight: 635.80 g/mol
• Exact Mass: 635.38
• IUPAC Name: 2-[(2S)-4-[7-(7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-[3-[(2S)-1-methylpyrrolidin-2-yl]propoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile
• SMILES: CC(F)C(=O)N1CCN(c2cc(OCCC[C@@H]3CCCN3C)nc3c2CCN(c2c(F)ccc4c2CN(C)CC4)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C35H47F2N7O2/c1-24(36)35(45)44-18-17-42(21-27(44)10-13-38)32-20-33(46-19-5-7-26-6-4-14-41(26)3)39-31-23-43(16-12-28(31)32)34-29-22-40(2)15-11-25(29)8-9-30(34)37/h8-9,20,24,26-27H,4-7,10-12,14-19,21-23H2,1-3H3/t24?,26-,27-/m0/s1
• InChIKey: KCFDCONUMWGGOC-AXJMSPCVSA-N
• XLogP: 4.31
• TPSA: 79.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.80
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-[3-[(2S)-1-methylpyrrolidin-2-yl]propoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-[3-[(2S)-1-methylpyrrolidin-2-yl]propoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile (CID 166819015) is 2-[(2S)-4-[7-(7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-[3-[(2S)-1-methylpyrrolidin-2-yl]propoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-[3-[(2S)-1-methylpyrrolidin-2-yl]propoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-[3-[(2S)-1-methylpyrrolidin-2-yl]propoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile is CC(F)C(=O)N1CCN(c2cc(OCCC[C@@H]3CCCN3C)nc3c2CCN(c2c(F)ccc4c2CN(C)CC4)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-[3-[(2S)-1-methylpyrrolidin-2-yl]propoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile?

The InChIKey is KCFDCONUMWGGOC-AXJMSPCVSA-N. The full InChI is InChI=1S/C35H47F2N7O2/c1-24(36)35(45)44-18-17-42(21-27(44)10-13-38)32-20-33(46-19-5-7-26-6-4-14-41(26)3)39-31-23-43(16-12-28(31)32)34-29-22-40(2)15-11-25(29)8-9-30(34)37/h8-9,20,24,26-27H,4-7,10-12,14-19,21-23H2,1-3H3/t24?,26-,27-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-[3-[(2S)-1-methylpyrrolidin-2-yl]propoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-[3-[(2S)-1-methylpyrrolidin-2-yl]propoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile has a molecular weight of 635.80 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-[3-[(2S)-1-methylpyrrolidin-2-yl]propoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 166819015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).