3-[5-[4-[[4-[(3S,5S)-5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-fluorophenyl]piperidine-2,6-dione

C34H42FN7O3 — CID 170979938

About 3-[5-[4-[[4-[(3S,5S)-5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-fluorophenyl]piperidine-2,6-dione

3-[5-[4-[[4-[(3S,5S)-5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-fluorophenyl]piperidine-2,6-dione (PubChem CID 170979938) has the molecular formula C34H42FN7O3 and a molecular weight of 615.75 g/mol. Its IUPAC name is 3-[5-[4-[[4-[(3S,5S)-5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-fluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[[4-[(3S,5S)-5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-fluorophenyl]piperidine-2,6-dione
• PubChem CID: 170979938
• Molecular Formula: C34H42FN7O3
• Molecular Weight: 615.75 g/mol
• Exact Mass: 615.33
• IUPAC Name: 3-[5-[4-[[4-[(3S,5S)-5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-fluorophenyl]piperidine-2,6-dione
• SMILES: Cc1c(N[C@H]2C[C@@H](c3ccc(CN4CCN(c5ccc(F)c(C6CCC(=O)NC6=O)c5)CC4)cc3)CN(C)C2)cnn(C)c1=O
• InChI: InChI=1S/C34H42FN7O3/c1-22-31(18-36-40(3)34(22)45)37-26-16-25(20-39(2)21-26)24-6-4-23(5-7-24)19-41-12-14-42(15-13-41)27-8-10-30(35)29(17-27)28-9-11-32(43)38-33(28)44/h4-8,10,17-18,25-26,28,37H,9,11-16,19-21H2,1-3H3,(H,38,43,44)/t25-,26+,28?/m1/s1
• InChIKey: MHPJXKZZULXUME-OQKNHUCHSA-N
• XLogP: 2.97
• TPSA: 102.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.75
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[[4-[(3S,5S)-5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-fluorophenyl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[[4-[(3S,5S)-5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-fluorophenyl]piperidine-2,6-dione (CID 170979938) is 3-[5-[4-[[4-[(3S,5S)-5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-fluorophenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[4-[[4-[(3S,5S)-5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-fluorophenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[4-[[4-[(3S,5S)-5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-fluorophenyl]piperidine-2,6-dione is Cc1c(N[C@H]2C[C@@H](c3ccc(CN4CCN(c5ccc(F)c(C6CCC(=O)NC6=O)c5)CC4)cc3)CN(C)C2)cnn(C)c1=O.

What is the InChIKey of 3-[5-[4-[[4-[(3S,5S)-5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-fluorophenyl]piperidine-2,6-dione?

The InChIKey is MHPJXKZZULXUME-OQKNHUCHSA-N. The full InChI is InChI=1S/C34H42FN7O3/c1-22-31(18-36-40(3)34(22)45)37-26-16-25(20-39(2)21-26)24-6-4-23(5-7-24)19-41-12-14-42(15-13-41)27-8-10-30(35)29(17-27)28-9-11-32(43)38-33(28)44/h4-8,10,17-18,25-26,28,37H,9,11-16,19-21H2,1-3H3,(H,38,43,44)/t25-,26+,28?/m1/s1.

What are the key properties of 3-[5-[4-[[4-[(3S,5S)-5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-fluorophenyl]piperidine-2,6-dione?

3-[5-[4-[[4-[(3S,5S)-5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-fluorophenyl]piperidine-2,6-dione has a molecular weight of 615.75 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[[4-[(3S,5S)-5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-fluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 170979938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).