5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile

C43H43Cl2FN6O5 — CID 138617025

About 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 138617025) has the molecular formula C43H43Cl2FN6O5 and a molecular weight of 813.76 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 138617025
• Molecular Formula: C43H43Cl2FN6O5
• Molecular Weight: 813.76 g/mol
• Exact Mass: 812.27
• IUPAC Name: 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5cccc(OCCCN6CCC(F)CC6)c5Cl)cccc43)c(Cl)cc2CN2CCC3(C2)NC(=O)NC3=O)c1
• InChI: InChI=1S/C43H43Cl2FN6O5/c44-35-19-29(24-52-16-12-43(26-52)41(53)49-42(54)50-43)38(56-25-28-18-27(21-47)22-48-23-28)20-39(35)57-36-9-8-32-31(4-1-5-33(32)36)34-6-2-7-37(40(34)45)55-17-3-13-51-14-10-30(46)11-15-51/h1-2,4-7,18-20,22-23,30,36H,3,8-17,24-26H2,(H2,49,50,53,54)/t36-,43?/m0/s1
• InChIKey: DHKLDTFIPGHVHU-AUZZNGNRSA-N
• XLogP: 7.56
• TPSA: 129.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.76
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 138617025) is 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile is N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5cccc(OCCCN6CCC(F)CC6)c5Cl)cccc43)c(Cl)cc2CN2CCC3(C2)NC(=O)NC3=O)c1.

What is the InChIKey of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is DHKLDTFIPGHVHU-AUZZNGNRSA-N. The full InChI is InChI=1S/C43H43Cl2FN6O5/c44-35-19-29(24-52-16-12-43(26-52)41(53)49-42(54)50-43)38(56-25-28-18-27(21-47)22-48-23-28)20-39(35)57-36-9-8-32-31(4-1-5-33(32)36)34-6-2-7-37(40(34)45)55-17-3-13-51-14-10-30(46)11-15-51/h1-2,4-7,18-20,22-23,30,36H,3,8-17,24-26H2,(H2,49,50,53,54)/t36-,43?/m0/s1.

What are the key properties of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 813.76 g/mol, XLogP of 7.56, 13 rotatable bonds, 2 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-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 138617025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).