5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(cyclopentylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile

C43H44Cl2F2N4O3 — CID 166686134

About 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(cyclopentylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(cyclopentylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 166686134) has the molecular formula C43H44Cl2F2N4O3 and a molecular weight of 773.75 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(cyclopentylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(cyclopentylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 166686134
• Molecular Formula: C43H44Cl2F2N4O3
• Molecular Weight: 773.75 g/mol
• Exact Mass: 772.28
• IUPAC Name: 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(cyclopentylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5cccc(OCCCN6CC7(C6)CC(F)(F)C7)c5Cl)cccc43)c(Cl)cc2CNC2CCCC2)c1
• InChI: InChI=1S/C43H44Cl2F2N4O3/c44-36-17-30(22-50-31-6-1-2-7-31)39(53-23-29-16-28(19-48)20-49-21-29)18-40(36)54-37-13-12-33-32(8-3-9-34(33)37)35-10-4-11-38(41(35)45)52-15-5-14-51-26-42(27-51)24-43(46,47)25-42/h3-4,8-11,16-18,20-21,31,37,50H,1-2,5-7,12-15,22-27H2/t37-/m0/s1
• InChIKey: GVVIFNQTMGDFFO-QNGWXLTQSA-N
• XLogP: 10.10
• TPSA: 79.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.75
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(cyclopentylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(cyclopentylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 166686134) is 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(cyclopentylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(cyclopentylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile is N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5cccc(OCCCN6CC7(C6)CC(F)(F)C7)c5Cl)cccc43)c(Cl)cc2CNC2CCCC2)c1.

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

The InChIKey is GVVIFNQTMGDFFO-QNGWXLTQSA-N. The full InChI is InChI=1S/C43H44Cl2F2N4O3/c44-36-17-30(22-50-31-6-1-2-7-31)39(53-23-29-16-28(19-48)20-49-21-29)18-40(36)54-37-13-12-33-32(8-3-9-34(33)37)35-10-4-11-38(41(35)45)52-15-5-14-51-26-42(27-51)24-43(46,47)25-42/h3-4,8-11,16-18,20-21,31,37,50H,1-2,5-7,12-15,22-27H2/t37-/m0/s1.

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

5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(cyclopentylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 773.75 g/mol, XLogP of 10.10, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(cyclopentylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 166686134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).