3-[5-fluoro-6-[1-[3-[4-[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C50H57F4N9O5 — CID 170836106

About 3-[5-fluoro-6-[1-[3-[4-[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-fluoro-6-[1-[3-[4-[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170836106) has the molecular formula C50H57F4N9O5 and a molecular weight of 940.06 g/mol. Its IUPAC name is 3-[5-fluoro-6-[1-[3-[4-[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-fluoro-6-[1-[3-[4-[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170836106
• Molecular Formula: C50H57F4N9O5
• Molecular Weight: 940.06 g/mol
• Exact Mass: 939.44
• IUPAC Name: 3-[5-fluoro-6-[1-[3-[4-[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCN(C(=O)C5CCN(C(=O)CCN6CCC(c7cc8c(cc7F)C(=O)N(C7CCC(=O)NC7=O)C8)CC6)CC5)CC4)cc23)cccc1C(F)(F)F
• InChI: InChI=1S/C50H57F4N9O5/c1-29-36(5-4-6-41(29)50(52,53)54)30(2)55-46-40-26-35(7-8-37(40)31(3)57-58-46)60-21-23-62(24-22-60)48(67)33-13-19-61(20-14-33)45(65)15-18-59-16-11-32(12-17-59)38-25-34-28-63(49(68)39(34)27-42(38)51)43-9-10-44(64)56-47(43)66/h4-8,25-27,30,32-33,43H,9-24,28H2,1-3H3,(H,55,58)(H,56,64,66)/t30-,43?/m1/s1
• InChIKey: OZZGLWHPVOGDLB-LHMLQLIOSA-N
• XLogP: 6.50
• TPSA: 151.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.06
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-6-[1-[3-[4-[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-fluoro-6-[1-[3-[4-[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170836106) is 3-[5-fluoro-6-[1-[3-[4-[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-fluoro-6-[1-[3-[4-[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-fluoro-6-[1-[3-[4-[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCN(C(=O)C5CCN(C(=O)CCN6CCC(c7cc8c(cc7F)C(=O)N(C7CCC(=O)NC7=O)C8)CC6)CC5)CC4)cc23)cccc1C(F)(F)F.

What is the InChIKey of 3-[5-fluoro-6-[1-[3-[4-[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is OZZGLWHPVOGDLB-LHMLQLIOSA-N. The full InChI is InChI=1S/C50H57F4N9O5/c1-29-36(5-4-6-41(29)50(52,53)54)30(2)55-46-40-26-35(7-8-37(40)31(3)57-58-46)60-21-23-62(24-22-60)48(67)33-13-19-61(20-14-33)45(65)15-18-59-16-11-32(12-17-59)38-25-34-28-63(49(68)39(34)27-42(38)51)43-9-10-44(64)56-47(43)66/h4-8,25-27,30,32-33,43H,9-24,28H2,1-3H3,(H,55,58)(H,56,64,66)/t30-,43?/m1/s1.

What are the key properties of 3-[5-fluoro-6-[1-[3-[4-[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-fluoro-6-[1-[3-[4-[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 940.06 g/mol, XLogP of 6.50, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-6-[1-[3-[4-[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170836106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).