5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(3,3-difluoroazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S)-3-oxocyclopentyl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C41H40Cl2F2N4O4 — CID 159666678

About 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(3,3-difluoroazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S)-3-oxocyclopentyl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(3,3-difluoroazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S)-3-oxocyclopentyl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 159666678) has the molecular formula C41H40Cl2F2N4O4 and a molecular weight of 761.70 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(3,3-difluoroazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S)-3-oxocyclopentyl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(3,3-difluoroazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S)-3-oxocyclopentyl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 159666678
• Molecular Formula: C41H40Cl2F2N4O4
• Molecular Weight: 761.70 g/mol
• Exact Mass: 760.24
• IUPAC Name: 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(3,3-difluoroazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S)-3-oxocyclopentyl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5cccc(OCCCN6CC(F)(F)C6)c5Cl)cccc43)c(Cl)cc2CNC[C@H]2CCC(=O)C2)c1
• InChI: InChI=1S/C41H40Cl2F2N4O4/c42-35-16-29(22-48-19-26-8-9-30(50)15-26)38(52-23-28-14-27(18-46)20-47-21-28)17-39(35)53-36-11-10-32-31(4-1-5-33(32)36)34-6-2-7-37(40(34)43)51-13-3-12-49-24-41(44,45)25-49/h1-2,4-7,14,16-17,20-21,26,36,48H,3,8-13,15,19,22-25H2/t26-,36-/m0/s1
• InChIKey: MTMLQMKKTJMQGZ-HOYUZMNJSA-N
• XLogP: 8.75
• TPSA: 96.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.70
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(3,3-difluoroazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S)-3-oxocyclopentyl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(3,3-difluoroazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S)-3-oxocyclopentyl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 159666678) is 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(3,3-difluoroazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S)-3-oxocyclopentyl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(3,3-difluoroazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S)-3-oxocyclopentyl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(3,3-difluoroazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S)-3-oxocyclopentyl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5cccc(OCCCN6CC(F)(F)C6)c5Cl)cccc43)c(Cl)cc2CNC[C@H]2CCC(=O)C2)c1.

What is the InChIKey of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(3,3-difluoroazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S)-3-oxocyclopentyl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is MTMLQMKKTJMQGZ-HOYUZMNJSA-N. The full InChI is InChI=1S/C41H40Cl2F2N4O4/c42-35-16-29(22-48-19-26-8-9-30(50)15-26)38(52-23-28-14-27(18-46)20-47-21-28)17-39(35)53-36-11-10-32-31(4-1-5-33(32)36)34-6-2-7-37(40(34)43)51-13-3-12-49-24-41(44,45)25-49/h1-2,4-7,14,16-17,20-21,26,36,48H,3,8-13,15,19,22-25H2/t26-,36-/m0/s1.

What are the key properties of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(3,3-difluoroazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S)-3-oxocyclopentyl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(3,3-difluoroazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S)-3-oxocyclopentyl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 761.70 g/mol, XLogP of 8.75, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(3,3-difluoroazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S)-3-oxocyclopentyl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 159666678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).