5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-imidazol-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C41H40Cl2FN5O3 — CID 138616490

About 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-imidazol-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-imidazol-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 138616490) has the molecular formula C41H40Cl2FN5O3 and a molecular weight of 740.71 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-imidazol-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-imidazol-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 138616490
• Molecular Formula: C41H40Cl2FN5O3
• Molecular Weight: 740.71 g/mol
• Exact Mass: 739.25
• IUPAC Name: 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-imidazol-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5cccc(OCCCn6ccnc6)c5Cl)cccc43)c(Cl)cc2CN[C@@H]2CCCC[C@@H]2F)c1
• InChI: InChI=1S/C41H40Cl2FN5O3/c42-34-19-29(24-48-36-10-2-1-9-35(36)44)39(51-25-28-18-27(21-45)22-47-23-28)20-40(34)52-37-13-12-31-30(6-3-7-32(31)37)33-8-4-11-38(41(33)43)50-17-5-15-49-16-14-46-26-49/h3-4,6-8,11,14,16,18-20,22-23,26,35-37,48H,1-2,5,9-10,12-13,15,17,24-25H2/t35-,36+,37-/m0/s1
• InChIKey: ZHFAQGOOEKRBPC-QOEXFKEZSA-N
• XLogP: 9.61
• TPSA: 94.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.71
LogP ≤ 5	9.61
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-imidazol-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-imidazol-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 138616490) is 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-imidazol-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-imidazol-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-imidazol-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5cccc(OCCCn6ccnc6)c5Cl)cccc43)c(Cl)cc2CN[C@@H]2CCCC[C@@H]2F)c1.

What is the InChIKey of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-imidazol-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is ZHFAQGOOEKRBPC-QOEXFKEZSA-N. The full InChI is InChI=1S/C41H40Cl2FN5O3/c42-34-19-29(24-48-36-10-2-1-9-35(36)44)39(51-25-28-18-27(21-45)22-47-23-28)20-40(34)52-37-13-12-31-30(6-3-7-32(31)37)33-8-4-11-38(41(33)43)50-17-5-15-49-16-14-46-26-49/h3-4,6-8,11,14,16,18-20,22-23,26,35-37,48H,1-2,5,9-10,12-13,15,17,24-25H2/t35-,36+,37-/m0/s1.

What are the key properties of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-imidazol-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-(3-imidazol-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 740.71 g/mol, XLogP of 9.61, 14 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-imidazol-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 138616490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).