2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(1-methyl-2-oxo-3,4-dihydro-1,6-naphthyridin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]piperazin-2-yl]acetonitrile

C32H39FN8O3 — CID 166818966

About 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(1-methyl-2-oxo-3,4-dihydro-1,6-naphthyridin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(1-methyl-2-oxo-3,4-dihydro-1,6-naphthyridin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 166818966) has the molecular formula C32H39FN8O3 and a molecular weight of 602.72 g/mol. Its IUPAC name is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(1-methyl-2-oxo-3,4-dihydro-1,6-naphthyridin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(1-methyl-2-oxo-3,4-dihydro-1,6-naphthyridin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 166818966
• Molecular Formula: C32H39FN8O3
• Molecular Weight: 602.72 g/mol
• Exact Mass: 602.31
• IUPAC Name: 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(1-methyl-2-oxo-3,4-dihydro-1,6-naphthyridin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2cc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cncc4c2N(C)C(=O)CC4)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C32H39FN8O3/c1-21(33)32(43)41-14-13-40(18-23(41)8-10-34)27-15-29(44-20-24-5-4-11-37(24)2)36-26-19-39(12-9-25(26)27)28-17-35-16-22-6-7-30(42)38(3)31(22)28/h15-17,23-24H,1,4-9,11-14,18-20H2,2-3H3/t23-,24-/m0/s1
• InChIKey: IJTGSWKBSPMIBX-ZEQRLZLVSA-N
• XLogP: 2.84
• TPSA: 109.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.72
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(1-methyl-2-oxo-3,4-dihydro-1,6-naphthyridin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(1-methyl-2-oxo-3,4-dihydro-1,6-naphthyridin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]piperazin-2-yl]acetonitrile (CID 166818966) is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(1-methyl-2-oxo-3,4-dihydro-1,6-naphthyridin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(1-methyl-2-oxo-3,4-dihydro-1,6-naphthyridin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(1-methyl-2-oxo-3,4-dihydro-1,6-naphthyridin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2cc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cncc4c2N(C)C(=O)CC4)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(1-methyl-2-oxo-3,4-dihydro-1,6-naphthyridin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]piperazin-2-yl]acetonitrile?

The InChIKey is IJTGSWKBSPMIBX-ZEQRLZLVSA-N. The full InChI is InChI=1S/C32H39FN8O3/c1-21(33)32(43)41-14-13-40(18-23(41)8-10-34)27-15-29(44-20-24-5-4-11-37(24)2)36-26-19-39(12-9-25(26)27)28-17-35-16-22-6-7-30(42)38(3)31(22)28/h15-17,23-24H,1,4-9,11-14,18-20H2,2-3H3/t23-,24-/m0/s1.

What are the key properties of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(1-methyl-2-oxo-3,4-dihydro-1,6-naphthyridin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]piperazin-2-yl]acetonitrile?

2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(1-methyl-2-oxo-3,4-dihydro-1,6-naphthyridin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 602.72 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(1-methyl-2-oxo-3,4-dihydro-1,6-naphthyridin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 166818966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).