1-[(3R,4S)-4-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one

C31H36F2N4O5 — CID 159474629

About 1-[(3R,4S)-4-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one

1-[(3R,4S)-4-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one (PubChem CID 159474629) has the molecular formula C31H36F2N4O5 and a molecular weight of 582.65 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[(3R,4S)-4-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one
• PubChem CID: 159474629
• Molecular Formula: C31H36F2N4O5
• Molecular Weight: 582.65 g/mol
• Exact Mass: 582.27
• IUPAC Name: 1-[(3R,4S)-4-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one
• SMILES: C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(N3CCC(C)(OC)CC3)nc(-c3c(F)c(OC)cc(OC)c3F)cc2cn1
• InChI: InChI=1S/C31H36F2N4O5/c1-6-20(38)11-19-16-42-17-23(19)35-26-13-21-18(15-34-26)12-22(27-28(32)24(39-3)14-25(40-4)29(27)33)36-30(21)37-9-7-31(2,41-5)8-10-37/h6,12-15,19,23H,1,7-11,16-17H2,2-5H3,(H,34,35)/t19-,23+/m0/s1
• InChIKey: LWFMVCORYAAZDI-WMZHIEFXSA-N
• XLogP: 5.17
• TPSA: 95.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.65
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
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 1-[(3R,4S)-4-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one?

The IUPAC name of 1-[(3R,4S)-4-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one (CID 159474629) is 1-[(3R,4S)-4-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one.

What is the SMILES notation for 1-[(3R,4S)-4-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one?

The canonical SMILES for 1-[(3R,4S)-4-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one is C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(N3CCC(C)(OC)CC3)nc(-c3c(F)c(OC)cc(OC)c3F)cc2cn1.

What is the InChIKey of 1-[(3R,4S)-4-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one?

The InChIKey is LWFMVCORYAAZDI-WMZHIEFXSA-N. The full InChI is InChI=1S/C31H36F2N4O5/c1-6-20(38)11-19-16-42-17-23(19)35-26-13-21-18(15-34-26)12-22(27-28(32)24(39-3)14-25(40-4)29(27)33)36-30(21)37-9-7-31(2,41-5)8-10-37/h6,12-15,19,23H,1,7-11,16-17H2,2-5H3,(H,34,35)/t19-,23+/m0/s1.

What are the key properties of 1-[(3R,4S)-4-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one?

1-[(3R,4S)-4-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one has a molecular weight of 582.65 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4S)-4-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one is sourced from PubChem (CID 159474629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).