5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile

C46H50ClFN4O4 — CID 138616675

About 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile

5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile (PubChem CID 138616675) has the molecular formula C46H50ClFN4O4 and a molecular weight of 777.38 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile
• PubChem CID: 138616675
• Molecular Formula: C46H50ClFN4O4
• Molecular Weight: 777.38 g/mol
• Exact Mass: 776.35
• IUPAC Name: 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile
• SMILES: Cc1c(OCCCN2CCC(C)(F)CC2)cccc1-c1cccc2c1CC[C@@H]2Oc1cc(OCc2cc(C#N)cc(C#N)c2)c(CN[C@@H]2CCC[C@H]2O)cc1Cl
• InChI: InChI=1S/C46H50ClFN4O4/c1-30-35(7-4-12-42(30)54-20-6-17-52-18-15-46(2,48)16-19-52)36-8-3-9-38-37(36)13-14-43(38)56-45-25-44(55-29-33-22-31(26-49)21-32(23-33)27-50)34(24-39(45)47)28-51-40-10-5-11-41(40)53/h3-4,7-9,12,21-25,40-41,43,51,53H,5-6,10-11,13-20,28-29H2,1-2H3/t40-,41-,43+/m1/s1
• InChIKey: KSMRJJZFNAHJAU-FQHPZTONSA-N
• XLogP: 9.30
• TPSA: 110.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.38
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	2
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-[3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile (CID 138616675) is 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile is Cc1c(OCCCN2CCC(C)(F)CC2)cccc1-c1cccc2c1CC[C@@H]2Oc1cc(OCc2cc(C#N)cc(C#N)c2)c(CN[C@@H]2CCC[C@H]2O)cc1Cl.

What is the InChIKey of 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile?

The InChIKey is KSMRJJZFNAHJAU-FQHPZTONSA-N. The full InChI is InChI=1S/C46H50ClFN4O4/c1-30-35(7-4-12-42(30)54-20-6-17-52-18-15-46(2,48)16-19-52)36-8-3-9-38-37(36)13-14-43(38)56-45-25-44(55-29-33-22-31(26-49)21-32(23-33)27-50)34(24-39(45)47)28-51-40-10-5-11-41(40)53/h3-4,7-9,12,21-25,40-41,43,51,53H,5-6,10-11,13-20,28-29H2,1-2H3/t40-,41-,43+/m1/s1.

What are the key properties of 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile?

5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile has a molecular weight of 777.38 g/mol, XLogP of 9.30, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoro-4-methylpiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 138616675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).