2-[(2S)-4-[7-(4-fluoro-5,6,7,8-tetrahydroisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C32H40FN7O2 — CID 166818843

About 2-[(2S)-4-[7-(4-fluoro-5,6,7,8-tetrahydroisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(4-fluoro-5,6,7,8-tetrahydroisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 166818843) has the molecular formula C32H40FN7O2 and a molecular weight of 573.72 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(4-fluoro-5,6,7,8-tetrahydroisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(4-fluoro-5,6,7,8-tetrahydroisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 166818843
• Molecular Formula: C32H40FN7O2
• Molecular Weight: 573.72 g/mol
• Exact Mass: 573.32
• IUPAC Name: 2-[(2S)-4-[7-(4-fluoro-5,6,7,8-tetrahydroisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2cc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ncc(F)c4c2CCCC4)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C32H40FN7O2/c1-3-31(41)40-16-15-38(19-22(40)10-12-34)29-17-30(42-21-23-7-6-13-37(23)2)36-28-20-39(14-11-26(28)29)32-25-9-5-4-8-24(25)27(33)18-35-32/h3,17-18,22-23H,1,4-11,13-16,19-21H2,2H3/t22-,23-/m0/s1
• InChIKey: ARSUYYYJJBRYTI-GOTSBHOMSA-N
• XLogP: 3.65
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.72
LogP ≤ 5	3.65
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-(4-fluoro-5,6,7,8-tetrahydroisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(4-fluoro-5,6,7,8-tetrahydroisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 166818843) is 2-[(2S)-4-[7-(4-fluoro-5,6,7,8-tetrahydroisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(4-fluoro-5,6,7,8-tetrahydroisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(4-fluoro-5,6,7,8-tetrahydroisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2cc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ncc(F)c4c2CCCC4)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(4-fluoro-5,6,7,8-tetrahydroisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is ARSUYYYJJBRYTI-GOTSBHOMSA-N. The full InChI is InChI=1S/C32H40FN7O2/c1-3-31(41)40-16-15-38(19-22(40)10-12-34)29-17-30(42-21-23-7-6-13-37(23)2)36-28-20-39(14-11-26(28)29)32-25-9-5-4-8-24(25)27(33)18-35-32/h3,17-18,22-23H,1,4-11,13-16,19-21H2,2H3/t22-,23-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(4-fluoro-5,6,7,8-tetrahydroisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(4-fluoro-5,6,7,8-tetrahydroisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 573.72 g/mol, XLogP of 3.65, 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-(4-fluoro-5,6,7,8-tetrahydroisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 166818843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).