5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6-fluoro-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5,7-dioxo-2,6-diazaspiro[3.4]octan-2-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile

C44H42Cl2FN5O5 — CID 161028535

About 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6-fluoro-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5,7-dioxo-2,6-diazaspiro[3.4]octan-2-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6-fluoro-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5,7-dioxo-2,6-diazaspiro[3.4]octan-2-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 161028535) has the molecular formula C44H42Cl2FN5O5 and a molecular weight of 810.75 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6-fluoro-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5,7-dioxo-2,6-diazaspiro[3.4]octan-2-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6-fluoro-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5,7-dioxo-2,6-diazaspiro[3.4]octan-2-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 161028535
• Molecular Formula: C44H42Cl2FN5O5
• Molecular Weight: 810.75 g/mol
• Exact Mass: 809.25
• IUPAC Name: 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6-fluoro-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5,7-dioxo-2,6-diazaspiro[3.4]octan-2-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5cccc(OCCCN6CC7(CC(F)C7)C6)c5Cl)cccc43)c(Cl)cc2CN2CC3(CC(=O)NC3=O)C2)c1
• InChI: InChI=1S/C44H42Cl2FN5O5/c45-35-13-29(21-52-25-44(26-52)17-40(53)50-42(44)54)38(56-22-28-12-27(18-48)19-49-20-28)14-39(35)57-36-9-8-32-31(4-1-5-33(32)36)34-6-2-7-37(41(34)46)55-11-3-10-51-23-43(24-51)15-30(47)16-43/h1-2,4-7,12-14,19-20,30,36H,3,8-11,15-17,21-26H2,(H,50,53,54)/t36-/m0/s1
• InChIKey: TZHPRMGQNZNPFJ-BHVANESWSA-N
• XLogP: 7.62
• TPSA: 117.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.75
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6-fluoro-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5,7-dioxo-2,6-diazaspiro[3.4]octan-2-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6-fluoro-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5,7-dioxo-2,6-diazaspiro[3.4]octan-2-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 161028535) is 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6-fluoro-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5,7-dioxo-2,6-diazaspiro[3.4]octan-2-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6-fluoro-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5,7-dioxo-2,6-diazaspiro[3.4]octan-2-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6-fluoro-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5,7-dioxo-2,6-diazaspiro[3.4]octan-2-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile is N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5cccc(OCCCN6CC7(CC(F)C7)C6)c5Cl)cccc43)c(Cl)cc2CN2CC3(CC(=O)NC3=O)C2)c1.

What is the InChIKey of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6-fluoro-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5,7-dioxo-2,6-diazaspiro[3.4]octan-2-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is TZHPRMGQNZNPFJ-BHVANESWSA-N. The full InChI is InChI=1S/C44H42Cl2FN5O5/c45-35-13-29(21-52-25-44(26-52)17-40(53)50-42(44)54)38(56-22-28-12-27(18-48)19-49-20-28)14-39(35)57-36-9-8-32-31(4-1-5-33(32)36)34-6-2-7-37(41(34)46)55-11-3-10-51-23-43(24-51)15-30(47)16-43/h1-2,4-7,12-14,19-20,30,36H,3,8-11,15-17,21-26H2,(H,50,53,54)/t36-/m0/s1.

What are the key properties of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6-fluoro-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5,7-dioxo-2,6-diazaspiro[3.4]octan-2-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6-fluoro-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5,7-dioxo-2,6-diazaspiro[3.4]octan-2-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 810.75 g/mol, XLogP of 7.62, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6-fluoro-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5,7-dioxo-2,6-diazaspiro[3.4]octan-2-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 161028535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).