3-[4-[3-[4-[(3R,5R)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-(trifluoromethyl)phenyl]piperidine-2,6-dione

C39H45ClF3N7O4 — CID 170978543

About 3-[4-[3-[4-[(3R,5R)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-(trifluoromethyl)phenyl]piperidine-2,6-dione

3-[4-[3-[4-[(3R,5R)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-(trifluoromethyl)phenyl]piperidine-2,6-dione (PubChem CID 170978543) has the molecular formula C39H45ClF3N7O4 and a molecular weight of 768.28 g/mol. Its IUPAC name is 3-[4-[3-[4-[(3R,5R)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-(trifluoromethyl)phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[3-[4-[(3R,5R)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-(trifluoromethyl)phenyl]piperidine-2,6-dione
• PubChem CID: 170978543
• Molecular Formula: C39H45ClF3N7O4
• Molecular Weight: 768.28 g/mol
• Exact Mass: 767.32
• IUPAC Name: 3-[4-[3-[4-[(3R,5R)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-(trifluoromethyl)phenyl]piperidine-2,6-dione
• SMILES: CN1C[C@H](Nc2cnn(C)c(=O)c2Cl)C[C@H](c2ccc(C(=O)N3CCC4(CC3)CCN(c3ccc(C5CCC(=O)NC5=O)c(C(F)(F)F)c3)CC4)cc2)C1
• InChI: InChI=1S/C39H45ClF3N7O4/c1-47-22-26(19-27(23-47)45-32-21-44-48(2)37(54)34(32)40)24-3-5-25(6-4-24)36(53)50-17-13-38(14-18-50)11-15-49(16-12-38)28-7-8-29(31(20-28)39(41,42)43)30-9-10-33(51)46-35(30)52/h3-8,20-21,26-27,30,45H,9-19,22-23H2,1-2H3,(H,46,51,52)/t26-,27+,30?/m0/s1
• InChIKey: ORALQPOQWYDKCB-SDLWSTGNSA-N
• XLogP: 5.40
• TPSA: 119.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.28
LogP ≤ 5	5.40
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-[4-[3-[4-[(3R,5R)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-(trifluoromethyl)phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[3-[4-[(3R,5R)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-(trifluoromethyl)phenyl]piperidine-2,6-dione (CID 170978543) is 3-[4-[3-[4-[(3R,5R)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-(trifluoromethyl)phenyl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[3-[4-[(3R,5R)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-(trifluoromethyl)phenyl]piperidine-2,6-dione is CN1C[C@H](Nc2cnn(C)c(=O)c2Cl)C[C@H](c2ccc(C(=O)N3CCC4(CC3)CCN(c3ccc(C5CCC(=O)NC5=O)c(C(F)(F)F)c3)CC4)cc2)C1.

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

The InChIKey is ORALQPOQWYDKCB-SDLWSTGNSA-N. The full InChI is InChI=1S/C39H45ClF3N7O4/c1-47-22-26(19-27(23-47)45-32-21-44-48(2)37(54)34(32)40)24-3-5-25(6-4-24)36(53)50-17-13-38(14-18-50)11-15-49(16-12-38)28-7-8-29(31(20-28)39(41,42)43)30-9-10-33(51)46-35(30)52/h3-8,20-21,26-27,30,45H,9-19,22-23H2,1-2H3,(H,46,51,52)/t26-,27+,30?/m0/s1.

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

3-[4-[3-[4-[(3R,5R)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-(trifluoromethyl)phenyl]piperidine-2,6-dione has a molecular weight of 768.28 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[4-[(3R,5R)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-2-(trifluoromethyl)phenyl]piperidine-2,6-dione is sourced from PubChem (CID 170978543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).