2-chloro-4-[(3S)-8-[6-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]methyl]pyridazin-3-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile

C41H44ClFN10O4 — CID 164919660

About 2-chloro-4-[(3S)-8-[6-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]methyl]pyridazin-3-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile

2-chloro-4-[(3S)-8-[6-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]methyl]pyridazin-3-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile (PubChem CID 164919660) has the molecular formula C41H44ClFN10O4 and a molecular weight of 795.32 g/mol. Its IUPAC name is 2-chloro-4-[(3S)-8-[6-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]methyl]pyridazin-3-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[(3S)-8-[6-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]methyl]pyridazin-3-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
• PubChem CID: 164919660
• Molecular Formula: C41H44ClFN10O4
• Molecular Weight: 795.32 g/mol
• Exact Mass: 794.32
• IUPAC Name: 2-chloro-4-[(3S)-8-[6-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]methyl]pyridazin-3-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
• SMILES: C[C@H]1CC2(CCN(c3ccc(CN4CCN(C5CN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)CC4)nn3)CC2)CN1c1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C41H44ClFN10O4/c1-25-19-41(24-52(25)28-4-2-26(20-44)32(42)16-28)8-10-50(11-9-41)36-6-3-27(46-47-36)21-48-12-14-49(15-13-48)29-22-51(23-29)35-18-31-30(17-33(35)43)39(56)53(40(31)57)34-5-7-37(54)45-38(34)55/h2-4,6,16-18,25,29,34H,5,7-15,19,21-24H2,1H3,(H,45,54,55)/t25-,34?/m0/s1
• InChIKey: BZPMXKLOCSMPBT-VOTTXDMFSA-N
• XLogP: 3.43
• TPSA: 149.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.32
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3S)-8-[6-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]methyl]pyridazin-3-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile?

The IUPAC name of 2-chloro-4-[(3S)-8-[6-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]methyl]pyridazin-3-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile (CID 164919660) is 2-chloro-4-[(3S)-8-[6-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]methyl]pyridazin-3-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile.

What is the SMILES notation for 2-chloro-4-[(3S)-8-[6-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]methyl]pyridazin-3-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile?

The canonical SMILES for 2-chloro-4-[(3S)-8-[6-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]methyl]pyridazin-3-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile is C[C@H]1CC2(CCN(c3ccc(CN4CCN(C5CN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)CC4)nn3)CC2)CN1c1ccc(C#N)c(Cl)c1.

What is the InChIKey of 2-chloro-4-[(3S)-8-[6-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]methyl]pyridazin-3-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile?

The InChIKey is BZPMXKLOCSMPBT-VOTTXDMFSA-N. The full InChI is InChI=1S/C41H44ClFN10O4/c1-25-19-41(24-52(25)28-4-2-26(20-44)32(42)16-28)8-10-50(11-9-41)36-6-3-27(46-47-36)21-48-12-14-49(15-13-48)29-22-51(23-29)35-18-31-30(17-33(35)43)39(56)53(40(31)57)34-5-7-37(54)45-38(34)55/h2-4,6,16-18,25,29,34H,5,7-15,19,21-24H2,1H3,(H,45,54,55)/t25-,34?/m0/s1.

What are the key properties of 2-chloro-4-[(3S)-8-[6-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]methyl]pyridazin-3-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile?

2-chloro-4-[(3S)-8-[6-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]methyl]pyridazin-3-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile has a molecular weight of 795.32 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[(3S)-8-[6-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]methyl]pyridazin-3-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile is sourced from PubChem (CID 164919660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).