3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3-azaspiro[5.5]undecan-9-yl]-2-fluorophenyl]piperidine-2,6-dione

C39H46ClFN6O4 — CID 170980165

About 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3-azaspiro[5.5]undecan-9-yl]-2-fluorophenyl]piperidine-2,6-dione

3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3-azaspiro[5.5]undecan-9-yl]-2-fluorophenyl]piperidine-2,6-dione (PubChem CID 170980165) has the molecular formula C39H46ClFN6O4 and a molecular weight of 717.29 g/mol. Its IUPAC name is 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3-azaspiro[5.5]undecan-9-yl]-2-fluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3-azaspiro[5.5]undecan-9-yl]-2-fluorophenyl]piperidine-2,6-dione
• PubChem CID: 170980165
• Molecular Formula: C39H46ClFN6O4
• Molecular Weight: 717.29 g/mol
• Exact Mass: 716.33
• IUPAC Name: 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3-azaspiro[5.5]undecan-9-yl]-2-fluorophenyl]piperidine-2,6-dione
• SMILES: CN1C[C@@H](Nc2cnn(C)c(=O)c2Cl)C[C@@H](c2ccc(C(=O)N3CCC4(CCC(c5ccc(C6CCC(=O)NC6=O)c(F)c5)CC4)CC3)cc2)C1
• InChI: InChI=1S/C39H46ClFN6O4/c1-45-22-28(19-29(23-45)43-33-21-42-46(2)38(51)35(33)40)24-3-5-26(6-4-24)37(50)47-17-15-39(16-18-47)13-11-25(12-14-39)27-7-8-30(32(41)20-27)31-9-10-34(48)44-36(31)49/h3-8,20-21,25,28-29,31,43H,9-19,22-23H2,1-2H3,(H,44,48,49)/t28-,29+,31?/m1/s1
• InChIKey: NYKJMYYVLABTSA-TUPFJZFKSA-N
• XLogP: 5.57
• TPSA: 116.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.29
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3-azaspiro[5.5]undecan-9-yl]-2-fluorophenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3-azaspiro[5.5]undecan-9-yl]-2-fluorophenyl]piperidine-2,6-dione (CID 170980165) is 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3-azaspiro[5.5]undecan-9-yl]-2-fluorophenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3-azaspiro[5.5]undecan-9-yl]-2-fluorophenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3-azaspiro[5.5]undecan-9-yl]-2-fluorophenyl]piperidine-2,6-dione is CN1C[C@@H](Nc2cnn(C)c(=O)c2Cl)C[C@@H](c2ccc(C(=O)N3CCC4(CCC(c5ccc(C6CCC(=O)NC6=O)c(F)c5)CC4)CC3)cc2)C1.

What is the InChIKey of 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3-azaspiro[5.5]undecan-9-yl]-2-fluorophenyl]piperidine-2,6-dione?

The InChIKey is NYKJMYYVLABTSA-TUPFJZFKSA-N. The full InChI is InChI=1S/C39H46ClFN6O4/c1-45-22-28(19-29(23-45)43-33-21-42-46(2)38(51)35(33)40)24-3-5-26(6-4-24)37(50)47-17-15-39(16-18-47)13-11-25(12-14-39)27-7-8-30(32(41)20-27)31-9-10-34(48)44-36(31)49/h3-8,20-21,25,28-29,31,43H,9-19,22-23H2,1-2H3,(H,44,48,49)/t28-,29+,31?/m1/s1.

What are the key properties of 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3-azaspiro[5.5]undecan-9-yl]-2-fluorophenyl]piperidine-2,6-dione?

3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3-azaspiro[5.5]undecan-9-yl]-2-fluorophenyl]piperidine-2,6-dione has a molecular weight of 717.29 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3-azaspiro[5.5]undecan-9-yl]-2-fluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 170980165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).